Study of electronic structure, elastic properties and thermodynamic properties of three PbTe phases: First-principles calculations

Abstract

We used first-principles to study the various properties of the three PbTe structures (Fmm, Pnma, Pmm) systematically, including electronic structure, elastic and thermodynamic properties. The part of electronic structure calculated the lattice constants, band structure, density of states and charge density difference of the three structures, and analyzed the orbital hybridization and structural stability of the crystal structure. In the elastic properties section, we researched the elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, etc., then analyzed the stability, ductility, and rigidity of the three phases of PbTe. In the thermodynamics section, we calculated the wave velocity and Debye temperature, analyzed the anisotropy, melting point, thermal expansion coefficient, and interatomic bonding properties of structures. Through the above calculations, the properties of the PbTe have been comprehensively evaluated. The results will be beneficial to its future experimental and theoretical research.