The first principles study on boron bismuth compound

Deligoz E., Colakoglu K., Oztekin Ciftci Y., Ozisik H.

COMPUTATIONAL MATERIALS SCIENCE, vol.39, no.3, pp.533-540, 2007 (SCI-Expanded) identifier identifier


We have studied the structural, thermodynamics, elastic, and electronic properties of boron bismuth (BBi) compound in zinc-blende and rock-salt structures by performing ab initio calculations within the local density approximation. For the first time, we have calculated Debye temperature, melting temperature, phase transition pressure, phonon dispersion curves, density of state, and pressure dependences of the second-order elastic constants (C-ij) for this hypothetical compound. Calculations on the other basic key properties, such as the lattice constant, bulk modulus, and some band structural parameters are also repeated and compared with the other recent theoretical works. (C) 2006 Elsevier B.V. All rights reserved.