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Elastic, electronic and optical properties of SiGe2N4 under pressure: An ab initio study
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SYSNO ASEP 0342932 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Elastic, electronic and optical properties of SiGe2N4 under pressure: An ab initio study Author(s) Moakafi, M. (DZ)
Khenata, R. (DZ)
Bouhemadou, A. (DZ)
Benkhettou, N. (DZ)
Rached, D. (CZ)
Reshak, Ali H (UEK-B)Number of authors 6 Source Title Physics Letters. A. - : Elsevier - ISSN 0375-9601
27-28, č. 373 (2009), s. 2393-2398Number of pages 6 s. Language eng - English Country NL - Netherlands Keywords elastic constants ; electronic properties ; optical constants ; pressure effects Subject RIV BO - Biophysics CEZ AV0Z60870520 - UEK-B (2005-2011) UT WOS 000267348900017 DOI 10.1016/j.physleta.2009.05.004 Annotation 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. Workplace Global Change Research Institute Contact Nikola Šviková, svikova.n@czechglobe.cz, Tel.: 511 192 268 Year of Publishing 2011
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