The structural, thermodynamical, elastic, and vibrational properties of LaBi

Ciftci Y., Colakoglu K., Deligoz E.

JOURNAL OF PHYSICS-CONDENSED MATTER, vol.20, no.34, 2008 (SCI-Expanded) identifier identifier


In this study, we have studied the structural, elastic, electronic, thermodynamical, and vibrational properties of LaBi by performing ab initio calculations within the local-density approximation (LDA). In particular, the lattice constant, bulk modulus, cohesive energy, phase transition pressure (P-t) from the NaCl (B1) to the CsCl (B2) structure, second-order elastic constants (C-ij), electronic band structures, and lattice dynamical properties were calculated and compared with the available experimental and other theoretical values. In order to obtain further information, we have also predicted Young's modulus (E), Poisson's ratio (v), the anisotropy factor (A), sound velocities, Debye temperature (theta(D)), and their pressure-dependent behaviour in the B1 phase. In addition, we have estimated the temperature-dependent behaviour of some thermodynamical properties, such as entropy and heat capacity from the lattice dynamical data.