Application of the NRL tight-binding method to the heavy elements Pb and Po

• Published in: The Journal of physics and chemistry of solids 2004-11, Vol.65 (11), p.1837-1842
• Main Authors: Lach-hab, M., Akdim, B., Papaconstantopoulos, D.A., Mehl, M.J., Bernstein, N.
• Format: Article
• Language: English
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; D. Elastic properties; D. Electronic structure; D. Equations-of-state; D. Mechanical properties; D. Phonons; D. Thermal expansion; Electron density of states and band structure of crystalline solids; Electron states; Exact sciences and technology; Lattice dynamics; Other metals and alloys; Phonon states and bands, normal modes, and phonon dispersion; Phonons and vibrations in crystal lattices; Physics
• ISSN: 0022-3697; 1879-2553
• DOI: 10.1016/j.jpcs.2004.06.020

We have applied the NRL tight-binding (TB) method to study the mechanical and electronic properties of the heavy elements Pb and Po. The predicted properties include ground-state structure, electronic band structure and elastic moduli. Phonon-dispersion curves at T=0 K were also determined. As demonstrated in this paper, the results are in good agreement with the full potential linearized augmented plane wave calculations and the available experimental data. In addition, we performed molecular-dynamics simulations to obtain various temperature-dependent quantities of Pb such as the atomic mean-square displacement, Debye-Waller factor and thermal expansion coefficient. With our TB we have also calculated the vacancy formation energy of Pb. Finally, we report on the effects of spin–orbit coupling, through our TB scheme, on electronic structure and energetic properties.