First-principles study of structural, elastic, lattice dynamical and thermodynamical properties of GdX (X = Bi, Sb)

Abstract

The results are presented of first-principles calculations of the structural, elastic and lattice dynamical properties of GdX (X = Bi, Sb). In particular, the lattice parameters, bulk modulus, phonon dispersion curves, elastic constants and their related quantities, such as Young's modulus, Shear modulus, Zener anisotropy factor, Poisson's ratio, Kleinman parameter, and longitudinal, transverse and average sound velocities, were calculated and compared with available experimental and other theoretical data. The temperature and pressure variations of the volume, bulk modulus, thermal expansion coefficient, heat capacities, Grüneisen parameter and Debye temperatures were predicted in wide pressure (0−50 GPa) and temperature ranges (0–500 K). The plane-wave pseudopotential approach to the density-functional theory within the GGA approximation implemented in VASP (Vienna ab initio simulation package) was used in all computations.