Dimitrios A. Papaconstantopoulos Chair of the Department of Computational and Data Sciences Professor of Materials Science Office: Telephone: Fax: E-mail: CV: Research I, Room 339        703-993-3624 703-993-9300     dpapacon@gmu.edu http://cds.gmu.edu/people/faculty/dpapa_2007.pdf Mailing Address: Department of Computational and Data Sciences College of Science George Mason University 4400 University Dr., MSN 6A2 Fairfax, Virginia 22030

Current Research Interests

Computational condensed matter physics and materials science. This research involves developing and applying codes, based on density functional theory to the study of the properties of metals, insulators, and semiconductors. The techniques used are various forms of the augmented plane wave method and tight-binding approaches. This research covers calculations of energy bands and densities of states which lead to evaluation of Fermi surface properties and the determination of parameters controlling superconductivity via the electron phonon coupling; evaluation of magnetic moments and Curie temperatures via spin-polarized calculations. These techniques are also used in the computation of total energies used to determine the stability of crystal structures and calculate equilibrium lattice constants and mechanical properties such as elastic constants. Using the NRL tight-binding method the above first-principles approach extends to calculating the total energies of larger systems and utilizes molecular dynamics to obtain quantities such as phonon frequencies, mean-squared displacements, thermal expansion coefficients and radial distribution functions in the amorphous state.

Education

• Ph.D. 1967 - University of London, Theoretical Solid State Physics

• M.S. 1964 - University of London, Theoretical Solid State Physics

• D.I.C 1963 - Imperial College of London, Mathematical Physics

• B.Sc. 1961- University of Athens, Physics

Courses Taught

• CSI 787: Computational Materials Science

Recent Publications

• “Tight-Binding Method in Electronic Structure", D.A. Papaconstantopoulos, and M.J. Mehl, in "Encyclopedia of Condensed Matter Physics", Vol 6, pp 194-206, Elsevier, (2005). 

• “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). 

• “Vibrational Modes and Diffusion of Self-interstitial Atoms in Body-Centered-Cubic Transition Metals: A Tight-Binding Molecular-Dynamics Study”,  D. Finkenstadt, N. Bernstein, J.L. Feldman, M.J. Mehl, and D.A. Papaconstantopoulos, Phys. Rev. B 74, 184118 (2006).

• “Calculations of Superconducting Properties in Yttrium and Calcium under High Pressure,” Lei Shi, D.A. Papaconstantopoulos, and M.J. Mehl, Phys. Rev. B 75, 024512 (2007). 

• “Calculations of the Superconducting Properties of Scandium under High Pressure,” L. Nixon, D.A. Papaconstantopoulos and M.J. Mehl, Phys. Rev. B 76, 134512 (2007).