Dimitrios A. Papaconstantopoulos

Dimitrios A. Papaconstantopoulos

Professor

Primary Research: Computational Materials Science

Office: 226 Research Hall Phone: 703-993-3624

Current Research Interests

My research in computational condensed matter physics and materials science 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


Teaching Interests

Computational Materials Science


CDS