The Structural, Elastic, Electronic and Thermodynamical Properties of CaBi: A First-Principles Study

Abstract

We have studied some structural, thermo dynamical, elastic, and electronic properties of CaBi in non- magnetic states without spin polarization by performing ab initio calculations within the LDA approximations. The some basic ground state physical properties, such as lattice constant, bulk modulus, second-order elastic constants (Cij), the phase transition pressure from the NaCl (RS) to CsCl (B2) structure, and the electronic band structures for the most stable phase, are calculated, and compared with the other theoretical work. In order to gain some further information, we have, also, predicted the Young’s modulus, Poison ratio (ν), Anisotropy factor (A), sound velocities, and Debye temperature for B1 phase, and the reasonable values are found.