Elastic, electronic and optical properties of SiGe2N4 under pressure: An ab initio study

0342932 - ÚVGZ 2011 RIV NL eng J - Journal Article
Moakafi, M. - Khenata, R. - Bouhemadou, A. - Benkhettou, N. - Rached, D. - Reshak, Ali H
Elastic, electronic and optical properties of SiGe2N4 under pressure: An ab initio study.
Physics Letters. A. 27-28, č. 373 (2009), s. 2393-2398. ISSN 0375-9601. E-ISSN 1873-2429
Institutional research plan: CEZ:AV0Z60870520
Keywords : elastic constants * electronic properties * optical constants * pressure effects
Subject RIV: BO - Biophysics
Impact factor: 2.009, year: 2009

SiGe2N4 were studied by means of the full-relativistic version of the full-potential augmented plane wave plus local orbitals. We employed both the generalized-gradient approximation (GGA), which is based on exchange-correlation energy optimization to calculate the total energy, and the Engel-Vosko formalism, which optimizes the corresponding potential for band structure calculations. The calculated bulk properties, including lattice parameters, bulk modulus and their pressure derivatives, are in reasonable agreement with the available data. We have determined the full set of first-order elastic constants and their pressure dependence, which have not been calculated and measured yet. Band structure, density of states and pressure coefficients of energy band gaps are given. The obtained results for band structure using EV-GGA are larger than that of GGA.
Permanent Link: http://hdl.handle.net/11104/0185535