Dimitrios A. Papaconstantopoulos



Professor of Materials Sciences

College of Science
George Mason University

Tel. 703-993-3624
Fax: 703-993-1993
Research I, Room 339
E-mail:  dpapacon@gmu.edu

SHORT BIOGRAPHY

Dimitrios A. Papaconstantopoulos was born in Athens, Greece, and graduated from the University of Athens with a B.S. degree in physics in 1961. He received a Ph.D. in theoretical solid state physics from the University of London, England, in 1967. He was a professor of physics at George Mason University from 1967 to 1977 and chairman of the physics department from 1974 to 1977. He then joined the Naval Research Laboratory as a government employee. He was director of the Center for Computational Materials Science in the Materials and Technology Division of NRL from 1992 to 2004.

His areas of expertise are in computational solid state physics and include band structure calculations, theory of superconductivity, and theory of alloys. He has authored 240 journal papers and two books and has given more than 300 presentations at professional meetings. He has won four Alan Berman Research Publication awards and the 1990 Sigma Xi Pure Science Award at NRL. He has been a Fellow of the American Physical Society since 1980. He has over 4500 citations in the scientific literature. In August 2000 he was awarded the Navy Meritorious Civilian Service Award. In August 2004 he was appointed as professor of materials science at George Mason where he had held an adjunct professorship since 1992.


EDUCATION

Ph.D. 1967      University of London(U.K.) Theoretical Solid State Physics
M.Sc. 1964   University of London(U.K.) Theoretical Solid State Physics
D.I.C 1963   Imperial College of London Mathematical Physics
B.Sc. 1961   University of Athens (Greece) Physics

POSITIONS HELD

George Mason University:
Professor of Materials Science 2004-present
Senior Contract Professor, CSI+SCS 1992-2004
Adjunct Professor1977-1992
Professor and Chair of Physics Department1974-1977
Associate Professor of Physics1971-1974
Assistant Professor of Physics1967-1971

Naval Research Laboratory:
Research Physicist1977-2004
Branch Head1992-2004

PROFESSIONAL SOCIETY MEMBERSHIPS

American Physical Society
Materials Research Society
Sigma Xi

HONORS AND AWARDS

SUMMARY OF RESEARCH OUTPUT (as of Mar 2005)


CITATIONS FROM "SCIENCE CITATION INDEX"

4522 citations as of May 2003.
919 citations for the "Handbook of the Band Structure of Elemental Solids"


PUBLICATIONS IN REFEREED JOURNALS

  1. "On the Momentum Eigenfunctions for the Periodic Problem," L. Pincherle and D.A. Papaconstantopoulos, Proc. Phys. Soc. Vol. 83, 327 (1964) (London).
  2. "Band Calculations for Vanadium," J.R. Anderson, J.W. McCaffrey, and D.A. Papaconstantopoulos, Solid State Commun. 7, 1439 (1969).
  3. "Band Structure and Pressure Induced Electronic Transitions in Calcium," J.W. McCaffrey, D.A. Papaconstantopoulos, and J.R. Anderson, Solid State Commun. 8, 2109 (1970).
  4. "Band Structure and Fermi Surfaces of Ordered Intermetallic Compounds, TiFe, TiCo, and TiNi," D.A. Papaconstantopoulos and D.J. Nagel, Int. J. Quantum Chem. 5S, 515 (1971).
  5. "Self-Consistent Energy Bands in Vanadium at Normal and Reduced Lattice Spacings," D.A. Papaconstantopoulos, J.R. Anderson and J.W. McCaffrey, Phys. Rev. B5, 1214 (1972).
  6. "Electronic Structure of Calcium as a Function of the Lattice Constant," J.W. McCaffrey, J.R. Anderson, and D.A. Papaconstantopoulos, Phys. Rev. B6, 674 (1973).
  7. "Component Local Densities of States for Ordered TiNi," D.A. Papaconstantopoulos, J.W. McCaffrey, and D.J. Nagel, J. Phys. F:Metal Phys. 3, L26 (1973).
  8. "Self-Consistent Band Structure of Niobium at Normal and Reduced Lattice Spacings," J.R. Anderson, D.A. Papaconstantopoulos, J.W. McCaffrey, and J.E. Schirber, Phys. Rev. B7, 5115 (1973).
  9. "Calculated X-Ray Band Spectra," D.J. Nagel, D.A. Papaconstantopoulos, J.W. McCaffrey, and J.W. Criss, "Proceedings of Int. Symposium on X-Ray Spectra and Electronic structure of Matter," ed. by A. Faessler and G.Wiech, Vol. 2, 51 (1973).
  10. "Densities of States and Calculated K X-Ray Spectra of TiFe," D.A. Papaconstantopoulos, Phys. Rev. Lett. 31, 1050 (1973).
  11. "Calculated K X-Ray Absorption Spectrum of Calcium," J.W. McCaffrey and D.A. Papaconstantopoulos, Solid state Commun.14,1055,(1974).
  12. "Calculations of Crystal Potentials," D.A. Papaconstantopoulos and W.R. Slaughter, Computer Physics Commun. 7, 207 (1974).
  13. "Electron-Phonon Interaction and Superconductivity in Transition Metals and Transition Metal Carbides," B.M. Klein and D.A. Papaconstantopoulos, Phys. Rev. Lett. 32, 1193 (1974).
  14. "Electronic Structure of TiFe," D.A. Papaconstantopoulos, Phys. Rev. B11, 4801 (1975).
  15. "Superconductivity in the Palladium-Hydrogen System," D.A. Papaconstantopoulos and B.M. Klein, Phys. Rev. Lett. 35, 110 (1975).
  16. "Calculations of the Electron-Phonon Interactions and Superconductivity in the Palladium-Hydrogen System," B.M. Klein and D.A. Papaconstantopoulos, Proceedings of the 14th Int. Conf. on Low Temperature Physics, Helsinki, Finland, ed. by M. Krusius and M. Vuorio, Vol. 2, 399 (1975).
  17. "On Calculating the Electron-Phonon Mass Enhancement for Compounds," B.M. Klein and D.A. Papaconstantopoulos, J. Phys. F:Metal Phys. 6, 1135 (1976).
  18. "Calculations of X-Ray Band Spectra," Intern. Conf. on the Physics of X-Ray Spectra, D.A. Papaconstantopoulos, National Bureau of Standards Pub., p. 192 (1976).
  19. "On the Relationship Between the Phonon Anomalies and the ab initio Calculated Fermi Surfaces of TaC and NbC," B.M. Klein, L.L. Boyer, and D.A. Papaconstantopoulos, Solid State Comm. 20, 937 (1976).
  20. "Calculations of the Superconducting Properties of Compounds: Refractory Carbides, PdH and V3Si," B.M. Klein, D.A. Papaconstantopoulos, and L.L. Boyer, Proceedings of the 2nd Rochester Conf. on Superconductivity in d-and f-Band Metals, ed. by D.H. Douglass, Plenum Press, p. 339-359 (1976).
  21. "Calculations of the Electron-Phonon Interaction in the Transition Metals, V, Nb, and Ta," L.L. Boyer, B.M. Klein, and D.A. Papaconstantopoulos, Ferroelectrics 16, 291 (1977).
  22. "Electronic Structure, Electron-Phonon Interaction and High Temperature Superconductivity in V3Si," B.M. Klein, D.A. Papaconstantopoulos, and L.L. Boyer, Ferroelectrics 16, 299 (1977).
  23. "Electron-Phonon Interaction and Superconductivity in Metallic Hydrogen,"D.A.Papaconstantopoulos and B.M.Klein,Ferroelectrics 16,307 (1977).
  24. "Effect of Self-Consistency and Exchange on the Electronic Structure of the Transition Metals, V, Nb, and Ta," L.L. Boyer, D.A. Papaconstantopoulos, and B.M. Klein, Phys. Rev. B15, 3685 (1977).
  25. "Calculations of the Superconducting Properties of 32 Metals with Z # 49," D.A. Papaconstantopoulos, L.L. Boyer, B.M. Klein, A.R. Williams, V.L. Moruzzi, and J.F. Janak, Phys. Rev. B15, 4221 (1977).
  26. "On the Inverse Isotope Effect and the x-Dependence of the Superconducting Transition Temperature in PdHx and PdDx," B.M. Klein, E.N. Economou, and D.A. Papaconstantopoulos,Phys.Rev.Lett.39,574,(1977).
  27. "Band Structure and Superconductivity of PdDx and PdHx," D.A. Papaconstantopoulos, B.M. Klein, E.N. Economou, and L.L. Boyer, Phys. Rev. B17, 141 (1978).
  28. "Bonding in Transition Metal Aluminides," D.J. Nagel, L.L. Boyer, D.A. Papaconstantopoulos, and B.M. Klein, Inst. Phys. Conf. Ser. No. 39, p. 104 (1978).
  29. "Self-Consistent APW Band Structure of V3Ga," B.M. Klein, L.L. Boyer, and D.A. Papaconstantopoulos, J. Phys. F 8, 617 (1978).
  30. "Isomer Shift and Charge Density in FeAl and the 57Fe Isomer Shift," E.V. Mielczarek and D.A. Papaconstantopoulos, Phys. Rev. B17, 4223 (1978).
  31. "Coherent-Potential-Approximation Calculations for PdHx," D.A. Papaconstantopoulos, B.M. Klein, J.S. Faulkner, and L.L. Boyer, Phys. Rev. B18, 2784 (1978).
  32. "Calculations of X-Ray Band Spectra; Application to Vanadium," D.A. Papaconstantopoulos, D.J. Nagel, and C.J. Bjorklund, Intern. J. Quantum Chem. S 12, 497 (1978).
  33. "Superconductivity in Palladium-Based Hydrides," D.A Papaconstantopoulos, E.N. Economou, B.M. Klein, and L.L. Boyer, J. de Physique C-6, 435 (1978).
  34. "Electronic Structure, Electron-Phonon Interactions and Low Temperature Anomalies in A15 Compounds," B.M. Klein, L.L. Boyer, and D.A. Papaconstantopoulos, J. de Physique C-6, 416 (1978).
  35. "Band Structure and Electron-Phonon Interaction in Lead," D.A. Papaconstantopoulos, A.D. Zdetsis, and E.N. Economou, Solid State Commun. 27, 1189 (1978).
  36. "Self-Consistent APW Electronic Structure Calculations for the A15 Compounds V3X and Nb3X, X=A1, Ga, Si, Ge, and Sn," B.M. Klein, L.L. Boyer, D.A. Papaconstantopoulos, and L.F. Mattheiss, Phys. Rev. B18, 6411 (1978).
  37. "Theoretical Calculations of Tc for Lead," A.D. Zdetsis, E.N. Economou, and D.A. Papaconstantopoulos, J. de Physique 40, L-253 (1979).
  38. "Superconducting Properties of A15 Compounds Derived from Band-Structure Results," B.M. Klein, L.L. Boyer, and D.A. Papaconstantopoulos, Phys. Rev. Lett. 42, 530 (1979).
  39. "Electronic Structure and Superconductivity in Pd-Ag-H and Pd-Rh-H Alloys," D.A. Papaconstantopoulos, E.N. Economou, B.M. Klein, L.L. Boyer, Phys. Rev. B20, 177 (1979).
  40. "Spin-Polarized Band Structure Calculations for Ni," J.R. Anderson, D.A. Papaconstantopoulos, L.L. Boyer, and J.E. Schirber, Phys. Rev. B20, 3172 (1979).
  41. "Coherent-Potential Approximation Studies of Carbon Vacancies in the Transition-Metal Monocarbides," B.M. Klein, D.A. Papaconstantopoulos, and L.L. Boyer, Proceedings of AIME Annual Meeting, Theory of Alloy Phase Formation, ed. by L.H. Bennett,p.479 (1979).
  42. "Calculations of the Superconducting and Transport Properties of A15 Structure Compounds," B.M. Klein, D.A. Papaconstantopoulos, L.L. Boyer, Proceedings of the 3rd Conference on Superconductivity in d and f-band Metals, ed. by H. Suhl and M.B. Maple, Academic Press pp. 455-464 (1980).
  43. "Superconducting Transition Temperatures in Pseudobinary A15 Compounds," D.A. Papaconstantopoulos, D.U. Gubser, B.M. Klein, and L.L. Boyer, Phys. Rev. B21, 1326 (1980).
  44. "Ab-Initio Band Structure of Lead," A.D. Zdetsis, D.A. Papaconstantopoulos, and E.N. Economou, J. Phys. F10, 1149 (1980).
  45. "Semi-empirical APW Calculation of the Band Structure of Silicon," D.A. Papaconstantopoulos and B.M. Klein, Solid State Commun. 34, 511 (1980).
  46. "Slater-Koster Parametrization for Si and the Ideal Vacancy Calculation," D.A. Papaconstantopoulos and E.N. Economou, Phys. Rev. B22, 2903 (1980).
  47. "Linear-combination-of-atomic-orbitals-coherent-potential approximations Studies of Carbon Vacancies in the Substoichiometric Refractory Monocarbides NbCx, TaCx, and HfCx," B.M. Klein, D.A. Papaconstantopoulos, and L.L. Boyer, Phys. Rev. B22, 1946 (1980).
  48. "Platinum Hydride: A Possible High Temperature Superconductor," D.A.Papaconstantopoulos, J. Less. Comm. Metals 73, 305 (1980).
  49. "Theory of Hydrogenated Silicon," E.N. Economou and D.A. Papaconstantopoulos, Phys. Rev. B23, 2042 (1981).
  50. "Calculations of the Superconducting Properties of NbC1-xNx," D.A. Papaconstantopoulos, Inst. Phys. Conf. Ser. No. 55, 563 (1981).
  51. "Coherent-Potential-Approximation Calculations of the Electronic Properties of the Substoichiometric Refractory Monocarbide NbCx, TaCx, and HfCx," B.M. Klein, D.A. Papaconstantopoulos, and L.L. Boyer, Inst. Phys. Conf. Ser. No. 55, 53 (1981).
  52. "Electronic Densities of States in a-Si:H," D.A. Papaconstantopoulos and E.N. Economou, AIP Conf. Proceedings No. 73, 130 (1981).
  53. "The Superconducting Transition Temperature of Disordered A-15 Compounds," C.M. Soukoulis and D.A. Papaconstantopoulos, Physica B + C, 265 (1981).
  54. "Theoretical Prediction of MoN as A High Tc Superconductor," W.E.Pickett,B.M.Klein,and D.A.Papaconstantopoulos,Physica B+C 667,(1981).
  55. "Calculations of the Pressure Dependence of the Superconducting Transition Temperature of Vanadium," D.A. Papaconstantopoulos and B.M. Klein, Physica B+C,107, 725 (1981).
  56. "Non-Rigid-Muffin-Tin Calculations of the Electron-Phonon Interaction in Simple Metals," A.D. Zdetsis, E.N. Economou, and D.A. Papaconstantopoulos, Phys. Rev. B24, 3115 (1981).
  57. "Calculations of Transport Properties in a-Si:H," W.E. Pickett, D.A. Papaconstantopoulos, and E.N. Economou, Proc. 9th Intern. Conf. on Amorphous and Liquid Semiconductors (1981) and J.de Physique,42,C4-769,(1981).
  58. "Calculations of the Electronic Properties of Hydrogenated Silicon,"D.A.Papaconstantopoulos and E.N.Economou,Phys.Rev.B24,7233 (1981).
  59. "Influence of Pressure on the Fermi Surface of Niobium," J.A. Anderson,D.A.Papaconstantopoulos,and J.E.Schirber,Phys.Rev.B24,6790 (1981).
  60. "Electronic Structure of the Intermetallic Compound TiNi," D.A. Papaconstantopoulos, G.N. Kamm, and P.N. Poulopoulos, Solid State Commun., 41, 93 (1982).
  61. "Effects of Disorder on Properties of A15 Materials," C.M. Soukoulis and D.A. Papaconstantopoulos, Phys. Rev. B26, 3673 (1982).
  62. "Band Structure and Superconductivity in Bi3Sr and Bi3Eu," D.A. Papaconstantopoulos, B.M. Klein, L.L. Boyer, and J.W.D. Connolly, Phys. Rev. B26, 4951 (1982).
  63. "Electronic Structure of Substoichiometric Titanium-Iron Hydride," D.A. Papaconstantopoulos and A.C. Switendick, J. Less. Common. Metals, 88, 273 (1982).
  64. "Theoretical Study of Optical Absorption in Hydrogenated Amorphous Silicon," W.E. Pickett, D.A. Papaconstantopoulos, and E.N. Economou, Phys. Rev.B28, 2232 (1983).
  65. "Self-Consistent APW Band Structure Calculations of Si and Ge with Overlapping Spheres," D.A Papaconstantopoulos, Phys. Rev. B27, 2569 (1983).
  66. "Electronic Structure, Superconductivity and Magnetism in the C15 Compounds ZrV2, ZrFe2, and ZrCo2," B.M. Klein, W.E. Pickett, D.A. Papaconstantopoulos, and L.L. Boyer, Phys. Rev. 27, 6721 (1983).
  67. "Slater-Koster Parametrization of the Band Structure of TiNi," J.D. Shore and D.A.Papacostantopoulos, J. Phys. and Chem. of Solids, 45, 439 (1984).
  68. "Nitride Offers 30K Transition," D.A. Papaconstantopoulos, W.E. Pickett, B.M. Klein, and L.L. Boyer, Nature 308, 494 (1984).
  69. "The Fermi Surface of Iron Under Pressure," W.B. Johnson, J.R. Anderson, and D.A. Papaconstantopoulos, Phys. Rev. B29, 5337 (1984).
  70. "Electron-Phonon Interaction in Transition Metal Dihydrides," D.A. Papaconstantopoulos, LT-17 Proceedings, eds. U. Eckern, A. Schmid, W. Weber, H. Wiehl, p. 129, North-Holland (1984).
  71. "Self-Consistent Band Structure Calculations of Titanium, Zirconium, and Hafnium Dihydrides," D.A. Papaconstantopoulos and A.C. Switendick, J. Less. Common. Metals 103, 317 (1984).
  72. "Electronic and transport properties of hydrogenated amorphous silicon," A.D. Zdetsis, E.N. Economou, D.A. Papaconstantopoulos, and N. Flytzanis, Phys. Rev. B31, 2410 (1985).
  73. "Electronic Properties of Transition Metal Nitrides. The Group V and VI Nitrides VN, NbN, TaN, CrN, MoN, WN," D.A. Papaconstantopoulos, W.E. Pickett, B.M. Klein, and L.L. Boyer, Phys. Rev. B31, 752 (1985).
  74. "Calculations of the Electronic Properties of Substoichiometric Ti-Fe Hydride," D.A. Papaconstantopoulos and A.C. Switendick, Phys. Rev. B32, 1289 (1985).
  75. "Effects of Disorder on High Temperature Superconductivity in Cubic MoN," D.A. Papaconstantopoulos and W.E. Pickett, Phys. Rev. B31, 7093 (1985).
  76. "Superconductivity in Pd-Ag-H Alloys," P.M. Laufer and D.A. Papaconstantopoulos, Physica 135B, 405 (1985).
  77. "Systematic Tight-Binding Study of the Electron-Phonon Interaction in Metals," D.A. Papaconstantopoulos, J.L Fry, and P. Pattnaic, Physica 135B, 473 (1985).
  78. "A Study of various approximations made in APW calculations," N.C. Bacalis, K. Blathras, P. Thomaides, and D.A. Papaconstantopoulos, Phys. Rev. B32, 4849 (1985).
  79. "Calculations of the Electronic and Transport Properties in Si-Ge-H Alloys," D.A. Papaconstantopoulos, E.N. Economou, and A.D. Zdetsis, Proc. 17th Intern. Conf. on Physics of Semiconductors, ed. J.D. Chadi and W.A. Harrison, 795, Springer-Verlag, NY (1985).
  80. "Calculation of Physical Quantities in a-SiHx," E.N. Economou, A.D. Zdetsis, and D.A. Papaconstantopoulos, J. Non-Cryst. Solids 77-78, 147 (1985).
  81. "Theory of Electronic States in Disordered Alloy Hydrides," D.A. Papaconstantopoulos,P.M.Laufer,and A.C.Switendick, in "Hydrogen in Disordered and Amorphous Solids,"NATO ASI Ser B. Vol.136,p.139,Plenum (1985)
  82. "Theoretical Compton Profiles Due to Valence Electrons of Ti and TiH," N.C. Bacalis, N.I. Papanicolaou, and D.A. Papaconstantopoulos, J. Phys. F16, 1471 (1986).
  83. "Theory of Superconductivity in Palladium-Noble-Metal Hydrides," P.M. Laufer and D.A. Papaconstantopoulos, Phys. Rev. B33, 5135 (1986).
  84. "Calculation of Compton Profiles of Tantalum and Tungsten," N.I. Papanicolaou, N.C. Bacalis, and D.A. Papaconstantopoulos, Phys. Status Solidi (b) 137, 597 (1986).
  85. "Electronic Structure of the Fe/Ge (110) Interface," W.E. Pickett and D.A. Papaconstantopoulos, Phys. Rev. B34, 8372 (1986).
  86. "Transferability and Scaling of Slater-Koster Parameters in Transition Metals," J.D. Shore and D.A. Papaconstantopoulos, Phys. Rev. B35, 1122 (1987).
  87. "Calculation of the Compton Profiles of Vanadium, Niobium, and their Dihydrides," N.I. Papanicolaou, N.C. Bacalis, and D.A. Papaconstantopoulos, Z. Phys. B65, 453 (1987).
  88. "Calculations of the Electronic Structure and Disordered Transition Metal Dihydrides," D.A. Papaconstantopoulos and P.M. Laufer, J. Less. Common. Metals, 130, 229 (1987).
  89. "Electronic Structure and Interface States of the (110 Fe/Ge Interface," W.E. Pickett and D.A. Papaconstantopoulos, 18th Intern. Conf. on the Physics of Semiconductors, p. 351, World Scientific (1987).
  90. "Electronic Structure and Magnetic Effects at the Ideal (110) Fe/Ge Interface," W.E. Pickett and D.A. Papaconstantopoulos, J. Appl. Phys. 61, 3735 (1987).
  91. "Tight-Binding Coherent-Potential-Approximation Study of the Electronic States of Palladium-Noble Metal Alloys," P.M. Laufer and D.A. Papaconstantopoulos, Phys. Rev. B35, 9019 (1987).
  92. "Evidence of Conventional Superconductivity in La-Ba-Cu-O Compounds," W.E. Pickett, H. Krakauer, D.A. Papaconstantopoulos, and L.L. Boyer, Phys. Rev. B35, 7252 (1987).
  93. "Electronic Structure, Bonding and Electron-Phonon Interaction in La-Ba-Cu-O Superconductors," W.E. Pickett, H. Krakauer, D.A. Papaconstantopoulos, L.L. Boyer and R.E. Cohen, in High Temperature Superconductors, edited by D.U. Gubser and M. Schl�ter (Mat. Res. Soc., Pittsburgh, 1987), p.31.
  94. "Band Structure and Electron-Phonon Interaction Calculations for Proposed High-Tc Superconducting Oxides: MCUO3 (M = LA, BA, CS, Y) in the Perovskite Structure," D.A. Papaconstantopoulos and L.L. Boyer, Novel Superconductivity, edited by S.A. Wolf and V.Z. Kresin (Plenum, 1987), p. 493.
  95. "High Temperature Superconductors: Electronic Structure Changes due to Replacement of La with Ba and Sr in the Cu-O-Based Systems," H. Krakauer, W. E. Pickett, D. A. Papaconstantopoulos and L. L. Boyer, Proc. 18th Int. Conf. on Low Temperature Physics, Kyoto, 1987, Jap. J. Appl. Phys. , Supplement 26-3, 991-2 (1987).
  96. "Calculations of the Superconducting Properties of Cu-O Based Perovskite-Like Structures," D. A. Papaconstantopoulos, W. E. Pickett, H. Krakauer and L. L. Boyer, Proc. 18th Int. Conf. on Low Temperature Physics, Kyoto, 1987, Jap. J. Appl. Phys., Supplement 26-3,1091-2 (1987).
  97. "Tight-Binding Study of the Electronic Structure of the High Temperature Superconductor," D.A. Papaconstantopoulos, M.J. DeWeert and W.E. Pickett, Mat. Res. Soc. Symp. Proc. 99, 447 (1988).
  98. "Calculation of the Electron-Momentum Density in Zr and ZrH2," N.I. Papanicolaou, N.C. Bacalis, and D.A. Papaconstantopoulos, Phys. Rev. B37, 8627 (1988).
  99. "Band Structure and Electron-phonon Interaction of LaAgO3," N.C. Bacalis and D.A. Papaconstantopoulos, J.of Superconductivity,1,175,(1988).
  100. "Tight-binding Study of the Electron-Phonon Interaction in BCC Transition Metals and Alloys," G. Fletcher, J.L. Fry, P.C. Pattnaik, D.A.Papaconstantopoulos, and N.C. Bacalis, Phys. Rev. B37, 4944 (1988).
  101. "Magnetism in BCC and FCC Manganese," G. Fuster, N.E. Brener, J. Callaway, J.L. Fry, Y.Z. Zhao, and D.A. Papaconstantopoulos, Phys. Rev. B38, 423 (1988).
  102. "Systematic Calculations of the Band Structures of the Inert-Gas Solids, Neon, Argon, Krypton and Zenon," N.C. Bacalis, D.A. Papaconstantopoulos, and W.E. Pickett, Phys. Rev. B38, 6218 (1988).
  103. "Theory of High-Tc Superconductors within a Realistic Anderson Lattice Model," D.M. Newns, P.C. Pattnaik, M. Rasolt, and D.A. Papaconstantopoulos, Phys. Rev. B38, 7033 (1988).
  104. "Theoretical Densities of States of a-Si1-x Gex:H Alloys. Comparison with X-Ray Spectra," D.A. Papaconstantopoulos, C. Senemaud, and E. Belin, Europhysics Letters 6, 635 (1988).
  105. "Calculations of the Electronic Structure of La2-xMxCuO4-y by the Coherent Potential Approximation," D.A. Papaconstantopoulos, W.E. Pickett, and M.J. DeWeert, Phys. Rev. Lett. 61, 211 (1988).
  106. "Stoner theory of magnetic structure of alternate cubic phases of transition metals," J.L. Fry, Y.Z. Zhao, P.C. Pattnaik, V.L. Moruzzi, and D.A. Papaconstantopoulos, J. Appl. Phys. 63(8),4060,(1988).
  107. "Stoner Transitions and Spin Selective Excitations in bcc Cobalt," Y.U. Idzerda, D.M. Lind, D.A. Papaconstantopoulos, G.A. Prinz, B.T. Jonker, and J.J. Krebs, Phys. Rev. Lett 61, 1222 (1988).
  108. "First-Principles Study of LlO Ti-Al and V-Al Alloys," S.R. Chubb,D.A.Papaconstantopoulos,and B.M.Klein,Phys.Rev.B38,12120,(1988).
  109. "Stoner Excitations in bcc Co," Y.U. Idzerda, D.M. Lind, D.A. Papaconstantopoulos, G.A. Prinz, B.T. Jonker, and J.J. Krebs, J. Appl.Phys. 64, 5921 (1988).
  110. "Ferromagnetism in Hexagonal-Close-Packed Elements," D.A. Papaconstantopoulos, J.L.Fry, and N.E.Brener,Phys.Rev.39,2526,(1989).
  111. "Tight-Binding Hamiltonians for High-Temperature Superconductors and Applications to CPA Calculations of the Electronic Properties of La2-xBaxCuO4-y," M.J. DeWeert, D.A. Papaconstantopoulos, and W.E. Pickett, Phys. Rev. B39, 4235 (1989).
  112. "Tight-Binding Hamiltonians," D.A. Papaconstantopoulos, Alloy Phase Stability, NATO-ASI Series Vol. 163 p. 351 (1989).
  113. "Applicability of Conventional Band Theory and the Role of Phonons in High Tc Superconductors," R.E. Cohen, D. Singh, W.E. Pickett, D.A. Papaconstantopoulos, H. Krakauer, and P.B. Allen, Proceedings of High Tc Superconductors: Magnetic Interaction, Progress in Superconductors, Ed.L. H. Bennett, Y. Flom, and G.C. Vezzoli, Vol. 17, P. 93-105 (1989).
  114. "Evaluation of the Electron-Phonon Interaction and Transition Temperature in the Oxide Superconductors," D.A. Papaconstantopoulos, J. Superconductivity 2, 317 (1989).
  115. "Tight-binding-coherent-potential approximation calculations in Cu-Pd including off-diagonal disorder," D.A. Papaconstantopoulos, A. Gonis, and P.M. Laufer, Phys. Rev. B40, 12196 (1989).
  116. "Empirical Electron-phonon Coupling Constants and Anisotropic Electrical Resistivity in hcp Metals," B.A. Sanborn, P.B. Allen and D.A. Papaconstantopoulos, Phys. Rev. B40, 6037 (1989).
  117. "Calculations of the Electronic Structure & Superconducting Properties of the Ba(K)Pb(Bi)O3 System," D.A. Papaconstantopoulos, A. Pasturel, J.P.Julien,and F.Cyrot-Lackmann,Phys.Rev.B40,8844,(1989).
  118. "A Tight-Binding Hamiltonian for the High-Temperature Superconductor YBa2Cu3O7," M.J. DeWeert, D.A. Papaconstantopoulos and W.E. Pickett, MRS Symp.Proc. Vol. 141, p. 103 (1989).
  119. "Theoretical Studies of Sr2Vo4, A Charge Conjugate Analog of La2CuO4," W.E. Pickett, D. Singh, D.A. Papaconstantopoulos, H. Krakauer, M. Cyrot and F.Cyrot-Lackmann, Physica C 162-164,1433,(1989).
  120. "Electron-Phonon Interaction in the Ba(K)Pb(Bi)O3 System," D.A. Papaconstantopoulos, G.D. Drew, F. Cyrot-Lackmann, A. Pasturel, and J.P. Julien, Physica C 162-164, 1435 (1989).
  121. "Accurate Tight-Binding Studies of Antiferromagnetic States of La2CuO4," W.E. Pickett and D.A. Papaconstantopoulos, MRS Symp. Proc., Vol. 141, p 109, (1989).
  122. "Comparison of the Electron Momentum and Two-Photon Momentum Distributions in Titanium and Zirconium Dihydrides," N.C. Bacalis, N.I, Papanicolaou and D.A. Papaconstantopoulos, Zeitschrift f�r Physik. Chemie Neue Folge, Bd. 163, 555-560 (1989).
  123. "Interpretation of the Electronic Structure of Ba(K)Pb(Bi)O3 Via the Alternating Lattice Method," J.P. Julien, A. Pasturel, D. Mayou, F. Cyrot-Lackmann and D.A. Papaconstantopoulos, Physica Scripta 42, 359 (1990).
  124. "GaAs Tight-Binding Hamiltonians," J. Broughton, D.A. Papaconstantopoulos, M. Pederson and D. Singh, "The Physics of Semiconductors" Vol. 3, p. 1771, eds. Anastassakis and Joannopoulos, World Scientific (1990).
  125. "High Tc Superconductors as Ionic Metals and the Role of Phonons in High Tc Superconductivity," R.E. Cohen, W.E. Pickett, H. Krakauer and D.A. Papaconstantopoulos, Phase Transitions 22, 167 (1990).
  126. "Magnetism in Layered Oxides: Results from Spin Density Functional Calculations," D. Singh, W.E. Pickett, R.E. Cohen, D.A. Papaconstantopoulos and H. Krakauer, Physica B 163, 478 (1990).
  127. "Possibility of LiPdHx as a new ionic superconductor?" D. Singh, R.E.Cohen and D.A.Papaconstantopoulos,Phys.Rev.B41,861,(1990).
  128. "Structural Properties of Ordered High-Melting-Temperature Metallic Alloys from First Principles Total Energy Calculations," M.J. Mehl, J.E. Osburn, D.A. Papaconstantopoulos, and B.M. Klein, Phys. Rev. B41, 10311 (1990); erratum Phys. Rev. B42, 5362 (1990).
  129. "A Comparison of Experimental and Theoretical Densities of States in CoSi2," E. Belin, C. Senemaud, L. Martinage, J.Y. Veuillen, D.A. Papaconstantopoulos, A. Pasturel and F. Cyrot-Lackmann, J. Phys.: Condens. Matter 2l, 3247 (1990).
  130. "Equilibrium Properties of Zinc," D.J. Singh and D.A. Papaconstantopoulos, Phys. Rev. B42, 8885 (1990).
  131. "Total Energy Calculations of Solid H, Li, Na, K, Rb, and Cs," M. Sigalas, N.C. Bacalis, D.A. Papaconstantopoulos, M.J. Mehl and A.C. Switendick, Phys. Rev. B42, 11637 (1990).
  132. "Electronic Structure of Transition Metal Disilicides," L. Martinage, A. Pasturel, D.A. Papaconstantopoulos, F. Cyrot-Lackmann, Physica Scripta 42, 363 (1990).
  133. GaAs Total Energy Tight Binding Hamiltonians for Use in Molecular Dynamics," J. Broughton, M. Pederson, D. Papaconstantopoulos and D. Singh, MRS Symp. Proc. Vol. 193, 219 (1990).
  134. "Electronic Structure of Doped Sr2VO4," D.J. Singh, D.A. Papaconstantopoulos, H. Krakauer, B.M. Klein, and W.E. Pickett, Physica C175, 329 (1991).
  135. "Calculations of the Electronic Structure and Superconducting Properties of BaPb1-xSbxO3," J.P. Julien, D.A. Papaconstantopoulos, F. Cyrot-Lackmann, and A. Pasturel, Phys. Rev. B43, 2903 (1991).
  136. "Calculations of the Total Energy, Electron-Phonon Interaction and Stoner Parameter in the 5d-Transition Metal Hydrides," D.A. Papaconstantopoulos, J.P. Skroch and G.D. Drew, J. Less-Common Metals 172-174, 401 (1991).
  137. "Electronic Structure of Ba(Sn,Sb)O3: Absence of Superconductivity," D.J. Singh, D.A. Papaconstantopoulos, J.P. Julien and F. Cyrot-Lackmann, Phys. Rev. B44, 9519 (1991).
  138. "Calculation of the Superconducting Parameter for HCP Transition Metals," C.-G. Jiang, G. Fletcher, J.L. Fry and D.A. Papaconstantopoulos, Phys Rev B44, 2268 (1991).
  139. "Magnetism in Transition Metal Hydrides," D.A. Papaconstantopoulos, Europhys. Lett. 15, pp. 621-624 (1991).
  140. "Calculation of the Electron Momentum Density and Compton Scattering Measurements for Nickel," G.D. Priftis, N.I. Papanicolaou, N.C. Bacalis and D.A. Papaconstantopoulos, J. Phys. Condens. Matter 3, 1099 (1991).
  141. "Electronic Structure of Copper Free Superconductors and Related Compounds," J.P. Julien, D.A. Papaconstantopoulos, F. Cyrot-Lackmann, D. Mayou, Proc. Int'l. Conf. Materials & Mechanisms of Superconductivity High-Temp. Superconductors, Kanazawa, Japan (1991),
  142. "First Principles Calculations of the Equilibrium Mechanical Properties of Simple Metals and Ordered Intermetallic Alloys," M.J. Mehl, J.E. Osburn, D.A. Papaconstantopoulos and B.M. Klein, MRS Symp. Proc. Vol. 186, 277 (1991).
  143. "Coupling of Octahedral Tilts to the Electronic Structure in La2-x(Sr,Ba)xCuO4," R.E. Cohen, W.E. Pickett, D.A. Papaconstantopoulos and H. Krakauer, Lattice Effects in High-Tc Supercomputers, Eds. Y. Bar-Yam, T. Egami, J. Mustre-de Leon and A.R. Bishop (World Scientific, 1992) p. 223.
  144. "Ternary Nitrides BiNCa3 and PbNCa3: Unusual Ionic Bonding in the Anti-perovskite Structure," D.A. Papaconstantopoulos and W.E. Pickett, Phys Rev B45, 4008 (1992).
  145. "Total Energy and Band Structure of the 3d, 4d and 5d Metals," M. Sigalas, D.A. Papaconstantopoulos and N.C. Bacalis, Phys. Rev. B45, 5777 (1992).
  146. "Comment on Total Energy Calculations of Solid H, Li, Na, K, Rb and Cs," D.A.Papaconstantopoulos and D.J.Singh,Phys.Rev.B45,7507,(1992).
  147. "Electronic Structure of ErSi2 and YSi2," L. Magaud, J.Y. Veuillen, D. Lollman, T.A. Nguyen Tan, D.A. Papaconstantopoulos and M.J. Mehl, Phys. Rev. B46, 1299 (1992).
  148. "Transferable Total Energy Parametrization for Metals," M. Sigalas and D.A.Papaconstantopoulos,Mat.Res.Soc.Symp.Proc.291,27,(1993).
  149. "Properties of Ordered Intermetallic Alloys: First Principles and Approximate Methods," M.J. Mehl, D.J. Singh and D. A. Papaconstantopoulos, Mater. Sci. Eng., A170, 49-57 (1993).
  150. "Analytic Expressions of Band Structure Potentials and Transferability Studies," M.A. Keegan, J. Skroch and D.A. Papaconstantopoulos, Modelling Simul. Mat. Sci. Eng. 1, 307 (1993).
  151. "Transferable Total Energy Parametrizations for Metals; Applications to Elastic Constant Determination," M.M. Sigalas and D.A. Papaconstantopoulos, Phys. Rev. B49, 1574 (1994)
  152. "Electron-Phonon Coupling in A3C60: Contributions from Intermolecular Modes," W.E. Pickett, D.A. Papaconstantopoulos, M.R. Pederson and S.C. Erwin, J. of Superconductivity 7, 651 (1994).
  153. "Electronic Structure of the BaA1-xBxO3(A,B=Pb,Bi,Sn,Sb) Alloy Systems: Implications for Superconductivity," J.P. Julien, D.A. Papaconstantopoulos, D.J. Singh, W.E. Pickett and F. Cyrot-Lackmann, Physica C220, 359 (1994).
  154. "Towards Calculations of the Total Energy of Large Systems," D.A. Papaconstantopoulos, M.J. Mehl, M.M. Sigalas and M.A. Keegan, "Metallic Alloys: Experimental & Theoretical Perspectives, Faulkner & Jordan (eds.), Kluwer Academic Pub., 451 (1994).
  155. "Calculations of Elastic Moduli From First Principles," D. A. Papaconstantopoulos and D. J. Singh, Statics and Dynamics of Alloy Phase Transformations, P.E.A. Turchi and A. Gonis (eds.), Plenum Press, NY, 439 (1994).
  156. "Magnetic and Electronic Structure of CoH," D. J. Singh and D. A. Papaconstantopoulos, Phys. Rev. B49, 12801 (1994).
  157. "Electronic Structure and Total Energy of Crystalline Approximants to Quasicrystalline Al-Cu-Fe Alloys," M.A. Keegan and D.A. Papaconstantopoulos, Nanophase Materials, Hadjipanayis and Siegel (eds.), Kluwer Academic Pub., 323 (1994).
  158. "Tight-Binding Total Energy Method for Transition and Noble Metals," R. E. Cohen, M. J. Mehl and D. A. Papaconstantopoulos, Phys. Rev. Rapid Communications B50, 14694 (1994).
  159. "Calculations of the Total Energy, Electron-Phonon Interaction and Stoner Parameter for Metals," M.M. Sigalas and D.A. Papaconstantopoulos, Phys. Rev. B50, 7255 (1994).
  160. "First-Principles Tight-Binding Total Energy Calculations for Metals," M.J. Mehl, D.A. Papaconstantopoulos, R.E. Cohen and M.M. Sigalas, Alloy Modelling and Design, G.M. Stocks and P.E.A. Turchi, eds., Minerals, Metals and Materials Soc., 25 (1994).
  161. "Experimental and Theoretical Electronic Distributions in Al-Cu Based Alloys," G.T. de Laissardiere, Z. Dankhazi, E. Belin, A. Sadoc, N.M. Duc, D. Mayou, M.A. Keegan and D.A. Papaconstantopoulos, Phys. Rev. B51, 14035 (1995).
  162. "Electronic Structure and Total Energy Calculations by a Semi-Self-Consistent Augmented Plane Wave Method," M.A. Keegan and D.A. Papaconstantopoulos, Phys. Rev. B51, 14048 (1995).
  163. "Application of a New Tight-Binding Method for Transition Metals: Manganese, M.J. Mehl and D.A. Papaconstantopoulos, Europhys. Lett. 31, 537 (1995).
  164. "A Tight-Binding Method for the Evaluation of the Total Energy of Large Systems," M.J. Mehl, D.A. Papaconstantopoulos and R.E. Cohen, International Journal of Thermophysics, Vol. 16, 503 (1995).
  165. "Comparison of Theoretical and Experimental Electronic Distributions of Si-Ni and Si-Er Alloys," A. Gheorghiu, C. Senemaud, E. Belin, Z. Dankhazi, L. Magaud-Martinage and D.A. Papaconstantopoulos, J. Phys. Cond. Matter 8, 719 (1996).
  166. "Applications of a New Tight-Binding Total Energy Method for Transition and Noble Metals: I. Elastic Constants, Vacancies and Surfaces of Monatomic Metals," M.J. Mehl and D.A. Papaconstantopoulos, Phys. Rev. B54, 4519 (1996).
  167. "New Tight-Binding Methodology for Calculating Total Energies of Solids",D.A. Papaconstantopoulos and M.J. Mehl, Stability of Materials, ed. A. Gonis, et al., Plenum,p.325,(1996).
  168. "Equation of State for PdH by a New Tight-Binding Approach" D.A. Papaconstantopoulos and M.J. Mehl, Mat. Res. Soc. Symp. Proc. 408, 31 (1996).
  169. "Electronic Structure of Ordered and Disordered Cu-Ag Alloys," N.C. Bacalis, G.F. Anagnostopoulos, N.I. Papanicolaou and D.A. Papaconstantopoulos, Phys. Rev. B55, 2144 (1997).
  170. "Wave-Vector-Dependent Stoner Approach to Band Ferromagnetism in Ni", N.C. Bacalis, N. Theodorakopoulos and D.A. Papaconstantopoulos, Phys. Rev. B55, 11391 (1997).
  171. "Tight-Binding Interatomic Potentials Based on Total Energy Calculations: Application to Noble Metals Using Molecular Dynamics Simulation", G.C. Kallinteris, M.I. Papanicolaou, G.A. Evangelakis and D.A. Papaconstantopoulos, Phys. Rev. B55, 2150 (1997).
  172. "Molecular Dynamics Study of Neutral and Multiply Charged Sodium Clusters", Y. Li, E. Blaisten-Barojas and D.A. Papaconstantopoulos, Chemical Phys. Lett. 268, 331 (1997).
  173. "Application of a New Tight-Binding Total Energy Method to 4-d Transition Metals and Compounds", D.A. Papaconstantopoulos, M.J. Mehl and Brahim Akdim, Properties of Complex Inorganic Solids, ed. by Gonis, et al., Plenum Press, NY, p. 253 (1997).
  174. "The Tight-Binding Method for Interpolating First-Principles Total Energy Results", D.A. Papaconstantopoulos and M.J. Mehl, J. Phase Equilibria 18, 593 (1997).
  175. "Applications of a New Tight-Binding Total Energy Method", D.A.Papaconstantopoulos,M.J. Mehl and B.Akdim, Proceeedings of the Intern. Symposium on Novel Materials,Bhubaneswar,India, p. 393-403 (1998).
  176. "Application of a Tight-Binding Total Energy Method for Al, Ga and In", S.H. Yang, M.J. Mehl and D.A. Papaconstantopoulos, Phys. Rev. B57, R2013 (1998).
  177. "Tight-Binding Hamiltonians for Carbon and Silicon", D.A. Papaconstantopoulos, M.J. Mehl, S.C. Erwin and M.R. Pederson, Mat. Res. Soc. Symp., 491, 221 (1998).
  178. "Tight-Binding Coherent Potential Approximation Study of Ferromagnetic La2/3Ba1/3MnO3", D.A. Papaconstantopoulos and W.E. Pickett, Phys. Rev. B57, 12751 (1998).
  179. "Structure and Dynamics of Alkali Metal Clusters and Fission of Highly Charged Clusters", Y. Li, E. Blaisten-Barojas and D.A. Papaconstantopoulos, Phys. Rev.B57, 15519 (1998).
  180. "Scaling Lengths of Elemental Metals", M.M. Sigalas, J.H. Rose, D.A. Papaconstantopoulos and H.B. Shore, Phys. Rev. B 58, pp 13438-13441 (1998)
  181. "Second-Moment Interatomic Potential for Cu-Au Alloys Based on Total-Energy Calculations and Its Application to Molecular-Dynamics Simulations",N.I.Papanicolaou, G.C.Kallinteris, G.A.Evangelakis, D.A.Papaconstantopoulos and M. J. Mehl, J. Phys. Cond. Matter 10, pp 10979-10990, (1998).
  182. "Interatomic Potentials for Monatomic Metals from Experimental Data and Ab Initio Calculations",Y. Mishin, D. Farkas, M.J. Mehl and D.A. Papaconstantopoulos, Phys.Rev. B59,3393 (1999).
  183. "Electronic Structure Calculations of Al-Cu Alloys. Comparison with Experimental Results on Hume-Rothery Phases",V.Fournee, I.I. Mazin, D.A.Papaconstantopoulos, E. Belin-Ferre, J-M. Dubois, Philosophical Magazine B. Vol. 79, No.2. 205-221, 1999.
  184. "Ab Initio Based Tight-Binding Hamiltonian for the Dissociation of Molecules at Surfaces"" A. Gross, M. Scheffler, M.J. Mehl and D. A. Papaconstantopoulos, Phys. Rev. Lett. 82, pp 1209-1212 (1999).
  185. "Density Functional Studies of Magnetic Ordering, Lattice Distortion, and Transport in Manganites",W.E. Pickett, D.J. Singh and D.A.Papaconstantopoulos, Physics in Manganites, Eds. Kaplan & Mahanti, Plenum, New York. (1999)
  186. "From ab initio calculations to disslocation behavior using interatomic potentials"Y.Mishin,D.Farkas,M.J.Mehl and D.A.Papaconstantopoulos Mat.Res.Soc.Symp.Proc.408 (1999)
  187. "Resonant Photoemission Characterization of SnO", V.M.Jimenez,G.Lassaletta,A.Fernandez,J.P.Espinos,F.Yubero,A.R.Gonzalez-Elipe,L.Soriano,J.M.Sanz and D.A.Papaconstantopoulos,Phys.Rev.B60,11171 (1999).
  188. "Electronic Local Density of States for the TiNi(001) Surface",G.Canto,R.deCoss and D.A.Papaconstantopoulos,Surface Review and Letters,6,719, (1999).
  189. "Calculation of the Densities of States of a-SiCH alloys and Comparison with Measured X-Ray Spectra", H. Ardelean, C. Senemaud, E. Belin-Ferre and D.A.Papaconstantopoulos, J.Non-Crystalline Solids,261,218,(2000)
  190. "Tight-binding Study of Stacking Fault Energies and the Rice Criterion of Ductility in the fcc Metals", M.J.Mehl,D.A.Papaconstantopoulos, N.Kioussis, and M.Herbranson, Phys.Rev.B61,4894 (2000).
  191. "Tight-binding Hamiltonians for Sr-filled Ruthenates:application to the Gap Anisotropy and Hall Coefficient in Sr2RuO4", I.I.Mazin, D.A.Papaconstantopoulos and D.J.Singh,Phys.Rev.B61,5223, (2000).
  192. "Predictions of Magnetism in Transition Metal Aluminides", D.A.Papaconstantopoulos and K.B.Hathaway,J.Applied Phys.87,5872,(2000)
  193. "Second-moment Interatomic Potential for Aluminum Derived from Total Energy Calculations and Molecular Dynamics Application"N.I.Papanicolaou,G.C.Kallinteris,G.A.Evangelakis and D.A.Papaconstantopoulos,Comp.Mater.Science 17,224,(2000)
  194. "Electronic Structure Calculations of PbTe",M.Lach-hab,M.Keegan, D.A.Papaconstantopoulos and M.J.Mehl,J.Phys.and Chem.of Solids,61,1639,(2000)
  195. "Energetic,vibrational,and electronic properties of silicon using a nonorthogonal tight-binding model", N.Bernstein,M.J.Mehl,D.A.Papaconstantopoulos, N.I.Papanicolaou,M.Z.Basant and E.Kaxiras,Phys.Rev.B62,4477,(2000).
  196. "Transferability of Slater-Koster Parameters",Ch.E.Lekka,N.I.Papanicolaou, G.A.Evangelakis,and D.A.Papaconstantopoulos,J.Phys.and Chem.of Solids,62,753, (2001).
  197. "Transferable Tight-binding parameters for ferromagnetic and Paramagnetic Iron",N.C.Bacalis,D.A.Papaconstantopoulos,M.J.Mehl,and M.Lachhab, Physica B296,125 (2001).
  198. "Dynamical Properties of Au from Tight-binding Molecular Dynamics Simulations",F.Kirchhoff,M.J.Mehl,N.I.Papanicolaou,D.A.Papaconstantopoulos,and F.S.Khan, Phys.Rev. B63,195101 (2001).
  199. "Tight-binding Hamiltonians for Realistic Electronic Structure Calculations",D.A.Papaconstantopoulos,M.Lachhab and M.J.Mehl, Physica B296,129 (2001).
  200. "Stabilization of Itinerant (Band) Magnetism in FeAl by Ga substitution for Al",D.A. Papaconstantopoulos, I.I. Mazin and K.B. Hathaway, J. Appl. Phys., 89,6889, 2001.
  201. "Structural Stability and Lattice Defects in Copper:Ab initio,tight-binding,and Embedded-atom Calculations",Y.Mishin,M.J.Mehl,D.A.Papaconstantopoulos,A.F. Voter,and J.D.Kress,Phys.Rev.B63,224106 (2001).
  202. "Applications of the NRL Tight-binding Method to Magnetic Systems", M.J.Mehl,D.A.Papaconstantopoulos,I.I.Mazin,N.C.Bacalis,and W.E.Pickett, J. Appl. Phys. 89,6880 (2001).
  203. "Effects of C,Cu,and Be Sustitutions in Superconducting MgB2",M.J.Mehl,D.A.Papaconstantopoulos, and D.J.Singh,Phys.Rev.B64,140509(R) (2001).
  204. "Precise Tight-binding Description of the Band Structure of MgB2", D.A.Papaconstantopoulos,and M.J.Mehl, Phys.Rev. B64,172510 (2001).
  205. "Lattice Trapping of Cracks in Fe Using an Interatomic Potential Derived From Experimental Data and Ab Initio Calculations," D. Farkas, M. J. Mehl, and D. A. Papaconstantopoulos, in Multiscale Modeling of Materials--2000, L.P. Kubin, J.L. Bassani, K. Cho, H. Gao,R.L.B. Selinger, eds. Mat. Res. Soc. Symp. Proc. 653,Z6.4 (2001).
  206. "Tight-binding Description of the Electronic Structure and Total Energy of Tin",B.Akdim,D.A.Papaconstantopoulos,and M.J.Mehl,Philos.Mag.B82,47 (2002).
  207. "Applications of a Total Energy Method for FeAl", S.H.Yang,M.J.Mehl, D.A.Papaconstantopoulos,and M.B.Scott, J.Phys.Cond.Matt.14,1895 (2002).
  208. "Tight-binding Calculations of the Band Structure and Total Energies of the Various Phases of Magnesium", H.J. Gotsis, D.A.Papaconstantopoulos,and M.J.Mehl, Phys.Rev. B65,1341011 (2002).
  209. "Electronic structure calculations of lead chalcogenides PbS,PbSe,PbTe", M.Lach-hab,D.A.Papaconstantopoulos,and M.J.Mehl,J.Phys.Chem.Solids 63,833(2002).
  210. "First-principles study of superconductivity in high-pressure boron",D.A.Papaconstantopoulos,and M.J.Mehl,Phys.Rev.B65,172510,(2002).
  211. "Superconductivity in compressed iron: Role of spin fluctuations", I.I.Mazin,D.A.Papaconstantopoulos,and M.J.Mehl,Phys.Rev.B65(Rapid Comm.) 100511 (2002).
  212. "Soft modes and superconductivity in the layered hexagonal carbides V2CAs,Nb2CAs, and Nb2CS" S.V. Halilov, D.J. Singh, D.A.Papaconstantopoulos,Phys.Rev.B65,174519 (2002).
  213. "Embedded-atom Potential for B2-NiAl", Y.Mishin,M.J.Mehl,and D.A. Papaconstantopoulos, Phys.Rev. B65,224114 (2002).
  214. "Comment on Correlation induced paramagnetic ground state in FeAl", D.A. Papaconstantopoulos, C.S. Hellberg, Phys.Rev.Lett. 89,029701-1 (2002).
  215. "A Nonorthogonal Tight-binding Model for Germanium", N.Bernstein, M.J.Mehl,and D.A.Papaconstantopoulos, Phys.Rev.B66,075212-1 (2002).
  216. "Tight-binding study of high-pressure phase transitions in titanium: Alpha to Omega and Beyond", M.J.Mehl and D.A.Papaconstantopoulos, Europhysics Letters 60,248 (2002).
  217. "Second-moment interatomic potential for Al, Ni and Ni-Al alloys, and molecular dynamics application", N.I.Papanicolaou,H.Chamati,G.A.Evangelakis,and D.A.Papaconstantopoulos, Computational Materials Science,27,191 (2003).
  218. "Pressure Induced Transitions in Calcium: a Tight-Binding Approach", G.M.Wang,D.A.Papaconstantopoulos and E.Blaisten-Barojas, Journal of Physics and Chemistry of Solids 64,185 (2003).
  219. "Interatomic Potential for Pd and Molecular Dynamics Simulation of Diffusion in Pd/Pd(111) System", N.I.Papanicolaou and D.A.Papaconstantopoulos, Thin Solid Films 428,40 (2003).
  220. "Electronic Structure of the Cu3Au(111) Surface",Ch.E.Lekka,N.Bernstein,M.J.Mehl,and D.A.Papaconstantopoulos, Appl.Surf.Sci. 219 ,158 (2003).
  221. "Calculation of Magnetic Anisotropy Energy in SmCo5",P.Larson, I.I.Mazin,and D.A.Papaconstantopoulos,Phys.Rev.B67,214405 (2003).
  222. "Tight-binding simulations of Nb surfaces and surface defects", Ch.E. Lekka, M.J. Mehl, N. Bernstein,and D.A. Papaconstantopoulos Phys.Rev.B68,035422 (2003).
  223. "Superconductivity in Compressed Potassium and Rubidium", Lei Shi, D.A.Papaconstantopoulos,and M.J.Mehl, Solid State Commun. 127,13 (2003).
  224. "Unified picture of the molecular adsorption process: O2/Pt(111)" A.Gross,A.Eichler,J.Hafner,M.J.Mehl,and D.A.Papaconstantopoulos, Surface Science Letters 539,L542 (2003).
  225. "Effects of Doping on the Magnetic Anisotropy Energy in SmCo(5-x)Fex and YCo(5-x)Fex", P.Larson,I.I.Mazin,and D.A.Papaconstantopoulos, Phys.Rev. B69,134408 (2004).
  226. "Electronic Structure and Superconductivity of CaAlSi and SrAlSi", I.I.Mazin,and D.A.papaconstantopoulos, Phys.Rev. B69,180512 (2004).
  227. "Nesting,Spin Fluctuations,and Odd-Gap Superconductivity in NaxCoO2.yH2O", M.D.Johannes,I.I.Mazin,D.J.Singh,and D.A.Papaconstantopoulos, Phys.Rev.Lett. 93,097005 (2004).
  228. "Tight-binding Study of Structure and Vibrations of Amorphous Silicon", J.L.Feldman,N.Bernstein,D.A.Papaconstantopoulos,and M.J.Mehl, Phys.Rev.B B70,165201 (2004).
  229. "Extensions and Modifications of Harrison's Tight-Binding Theory", L.Shi, and D.A.Papaconstantopoulos, Phys.Rev. B70, 205101 (2004).
  230. "Interlayer Surface Relaxations and Energies of fcc Metal Surfaces by a Tight-Binding Method",M.Haftel,N.Bernstein,M.J.Mehl,and D.A.Papaconstantopoulos,Phys.Rev.B 70, 125419 (2004).
  231. "Application of the NRL Tight-Binding Method to the Heavy Elements Pb and Po",M. Lach-hab, B. Akdim, D. A. Papaconstantopoulos, M. J. Mehl,and N. Bernstein, J.Phys.Chem.of Solids, 65,1837 (2004).
  232. "A Tight-Binding Investigation of the NaxCoO2 Fermi Surface",M.D.Johannes,D.A.Papaconstantopoulos,D.J.Singh,and M.J.Mehl, Europhys. Letters 68,433 (2004).
  233. ”Consequences of Zero-Point Motion to the Radial Distribution Function of Amorphous Silicon”, J.L. Feldman, N. Bernstein, D.A. Papaconstantopoulos, and M.J. Mehl, J.Phys.: Condens. Matter 16, S5165, (2004).
  234. "Tight-binding Calculations of the Band Structure and Total Energies of the Various Polytypes of Silicon Carbide", N.Bernstein,H.J.Gotsis,D.A.Papaconstantopoulos,and M.J.Mehl, Phys.Rev.B71,075203 (2005).
  235. "Description of the lowest-energy surface of the CH+O system:Interpolation of ab-initio configuration-interaction total energies by a tight-binding Hamiltonian", N.C. Bacalis, A.Metropoulos,and D.A. Papaconstantopoulos, Phys. Rev. A, 71, 022707 (2005).
  236. "Evolution of Magnetism of Cr Nanoclusters on Au(111):First-principles Electronic Structure Calculations", H.J. Gotsis, N. Kioussis, D.A. Papaconstantopoulos, Phys. Rev. B73, 014436 (2006).
  237. "Embedded-atom Potential for Fe and its Application to Self-diffusion on Fe(100)", H.Chamati, N. Papanicolaou, Y.Mishin, and D.A. Papaconstantopoulos, Surface Science, accepted.
  238. "Ab-initio-based Tight-Binding Molecular Simulation of the Sticking coefficient", A.Gross, A. Eichler, J. Hafner, M.J. Mehl, and D.A.Papaconstantopoulos, J. Chem. Phys. accepted
  239. "Theoretical Predictions of Superconductivity in Alkali Metals under High Pressure", Lei Shi, and D.A. Papaconstantopoulos, Phys.Rev.B B 73, 184516 (2006).
  240. "Insights into the Fracture Mechanisms and Strength of Amorphous and Nanocomposite Carbon", M.G. Fyta, I.N. Remediakis, P.C. Kelires, and D.A. Papaconstantopoulos, Phys.Rev.Lett. 96, 185503 (2006).

OTHER MAJOR PUBLICATIONS (books, chapters in books, reviews)

  1. "Electronic Structure of Metal Hydrides," D.A. Papaconstantopoulos, Proceedings NATO /Advanced Study Institute on Metal Hydrides, Plenum Press (1981), pp. 215242.
  2. "Handbook of the Band Structure of Elemental Solids" Plenum Press1986.
  3. "Electronic Structure and High Tc in the Oxide Superconductors," B.M. Klein, W.E. Pickett, R.E. Cohen, H. Krakauer, D.A. Papaconstantopoulos, P.B. Allen, and L.L. Boyer, ACS Symp. Series 377, Chapter 3, (1988).
  4. "Handbook of Calculated Electron Momentum Distributions Compton Profiles and XRay Form Factors of Elemental Solids," N.I. Papanicolaou, N.C. Bacalis and D.A. Papaconstantopoulos, CRC Press, Boca Raton, FL. (1991).
  5. "First Principles Calculations of Elastic Properties of Metals," M.J. Mehl, B.M. Klein and D.A. Papaconstantopoulos, chapter in Book Intermetallic Compounds, Principles & Practices, eds. Fleischer and Westbrook, Wiley & Sons Ltd., Chapter 9 (1994), pp. 195210.
  6. "TightBinding Parametrization of First Principles Results," M.J. Mehl and D.A. Papaconstantopoulos, Chapter in Book Topics in Computational Materials Science, ed. C.Y. Fong, World Scientific Publisher, (1998), pp. 169-213.
  7. "Electronic Structure and Magnetism of Complex Materials", eds. D.J.Singh, and D.A.Papaconstantopoulos, Springer (2002).
  8. "The SlaterKoster Tight-Binding Method: A Computationally Efficient and Accurate Approach," D.A. Papaconstantopoulos and M.J. Mehl, J.Phys: Condens. Matter 15,R413R440 (2003).Review
  9. "Tight-Binding Total Energy Methods for Magnetic Materials and Multielement Systems," M. J. Mehl and D. A. Papaconstantopoulos, in Handbook of Materials Modeling, Volume I: Methods and Models, S. Yip, editor (2005). 
  10. "Realistic Tight-Binding Methodologies", D.A. Papaconstantopoulos, and M.J. Mehl, in "Encyclopedia of Condensed Matter Physics", Elsevier, (2005).

RECENT INVITED PAPERS
  1. "Tightbinding Method: Connections to First Principles and to Molecular Dynamics",1st Intern.Confer.on Multiscale Materials Phenomena, Limassol, Cyprus,June 2000.
  2. "Computational Materials Science from First Principles", National Research Council,Washington DC March 2001.
  3. "Computational Materials Science from First Principles",DOD Computational Materials Science Workshop, St.Louis, April 2001 
  4. "The NRLTB Method; The Road to Large Scale Electronic Structure and Total Energy Calculations", Dept.of Physics  Harvard University,May 2001.
  5. "Computational Materials Science",Laboratory of Physical Chemistry, Pierre et Marie Curie University, Paris, France, June 2001.
  6. "A Tight-Binding Approach Exceeding the Limits of First Principles Calculations",CECAM Workshop on Rigidity and Strain Fields inCrystalline and Amorphous Materials, Lyon,France,June 2001.
  7. "The NRLTB Method; The Road to Large Scale Electronic Structure and Total Energy Calculations",Grenoble,France,  June 2001. 
  8. "Extensions of the NRLTB Scheme to Magnetic Materials and Binary Systems", CECAM Workshop on Multiscale Modeling of Materials, Crete, Greece,July 2001.
  9. "The NRLTB Method;The Road to Large Scale Electronic Structure and Total Energy Calculations",National Hellenic Research Foundation, Athens,Greece,July 2001.
  10. "The NRLTB Method;The Road to Large Scale Electronic Structure and Total Energy Calculations",VII International Conference on Advanced Materials ICAM 2001,Cancun,Mexico,August 2001.
  11. "Linking APW Calculations to TightBinding", Workshop on NanoAl, Corfu,Greece,Sept.2002.
  12. "Tightbinding v. LDA+U in FeAl and MnAl", Realistic Theories of CEM, Santa Barbara, Nov. 2002.
  13. "The NRLTB Method; Applications to Binary and Ternary Systems", Calphad XXXII, La Malbaie,Quebec,Canada, May 2003.
  14. "Improvements to Harrison's Tightbinding Theory",XII International Materials Research Congress, Cancun, Mexico,Aug 2003.
  15. "Tightbinding Simulations of the Various Polytypes of SiC",NN2003, International Conference on Nanomaterials and Nanotechnologies,Crete, Greece,Sept 2003.
  16. "Tightbinding Methodologies for Efficient Electronic Structure and Total Energy Evaluations", 2003 Computational Chemistry Conference on Software Solutions to Large Scale Problems in Computational Chemistry, University of Kentucky, Oct 2021,2003.
  17. "Tightbinding Methodologies for Efficient Electronic Structure and Total Energy Calculations", Workshop on  Hierarchical Modeling and Multiscale Simulation of Materials Interfaces,University of Maryland, Oct 2731,2003. 
  18. "Transformation of Harrison's Tightbinding Theory from a Qualitative Approach to a Quantitative Tool", MRS Meeting, Boston, Dec 2003.
  19. "Recent Applications of the NRLTB Method", 44th Sanibel Symposium, St. Augustine, Fl, Feb. 2004.
  20. ”Realistic TightBinding Methodologies”, Fourth International Alloy Conference (IAC4), Kos, Greece, June 2005.
  21. ”Large-Scale Calculations with a Tight-Binding Approach”, XIV,  International Materials Research Congress, Cancun, Mexico, Aug 2005.