The elastic, electronic, and optical properties of PtSi and PtGe compounds

Abstract

The structural, mechanical, electronic and optical properties of orthorhombic PtSi and PtGe were investigated using norm-conserving pseudopotentials within the local density approximation in the frame of density functional theory. The calculated lattice parameters and bulk modulus for PtSi and PtGe have been compared with the experimental and theoretical values. The second-order elastic constants were calculated, and the other related quantities such as the Young's modulus, shear modulus, Poisson's ratio, anisotropy factor, sound velocities and Debye temperature have also been estimated. The linear photon-energy dependent dielectric functions and some optical properties such as the energy-loss function, the effective number of valance electrons and the effective optical dielectric constant were calculated. Our structural estimation and some other results are in agreement with the available experimental and theoretical data.

Keywords:

• ab initio calculation
• electronic structure
• mechanical properties
• optical properties

Notes

Note

1. In 29, Chapter 1 is where finite Lagrangian strains η _ij are discussed. In the case of infinitesimal strains these reduce to our ε _ij of classical elasticity theory.