Elastic, electronic and optical properties of cubic antiperovskites SbNCa3 and BiNCa3

0342927 - ÚVGZ 2011 RIV NL eng J - Journal Article
Moakafi, M. - Khenata, R. - Bouhemadou, A. - Semari, F. - Reshak, Ali H - Rabah, M.
Elastic, electronic and optical properties of cubic antiperovskites SbNCa3 and BiNCa3.
Computational Materials Science. Roč. 46, č. 4 (2009), s. 1051-1057. ISSN 0927-0256. E-ISSN 1879-0801
Institutional research plan: CEZ:AV0Z60870520
Keywords : antiperovskite
Subject RIV: BO - Biophysics
Impact factor: 1.522, year: 2009

The structural, elastic, electronic and optical properties of ANCa(3) (A = Sb and Bi) compounds with the cubic antiperovskite structure have been investigated using a full relativistic version of the full-potential augmented plane-wave plus local orbitals method based on the density functional theory, in conjunction with both the local density approximation and the generalized gradient approximation (GGA). For reliable description of energy band gap values, another form of GGA developed by Engel and Vosko (GGA-EV) has been applied. The calculated structural properties, namely equilibrium lattice constant, bulk modulus and its first-order pressure derivative, are in good agreement with the available theoretical and experimental results. We have determined the full set of first-order elastic constants, shear modulus, Young's modulus, Poisson's ratio and Debye temperature of these compounds. Band structures reveal that these compounds are direct energy band gap semiconductors.
Permanent Link: http://hdl.handle.net/11104/0185530