Počet záznamů: 1

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

SYSNO ASEP	0342932
Druh ASEP	J - Článek v odborném periodiku
Zařazení RIV	J - Článek v odborném periodiku
Poddruh J	Článek ve WOS
Název	Elastic, electronic and optical properties of SiGe2N4 under pressure: An ab initio study
Tvůrce(i)	Moakafi, M. (DZ) Khenata, R. (DZ) Bouhemadou, A. (DZ) Benkhettou, N. (DZ) Rached, D. (CZ) Reshak, Ali H (UEK-B)
Celkový počet autorů	6
Zdroj.dok.	Physics Letters. A. - : Elsevier - ISSN 0375-9601 27-28, č. 373 (2009), s. 2393-2398
Poč.str.	6 s.
Jazyk dok.	eng - angličtina
Země vyd.	NL - Nizozemsko
Klíč. slova	elastic constants ; electronic properties ; optical constants ; pressure effects
Vědní obor RIV	BO - Biofyzika
CEZ	AV0Z60870520 - UEK-B (2005-2011)
UT WOS	000267348900017
DOI	10.1016/j.physleta.2009.05.004
Anotace	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.
Pracoviště	Ústav výzkumu globální změny
Kontakt	Nikola Šviková, svikova.n@czechglobe.cz, Tel.: 511 192 268
Rok sběru	2011

Počet záznamů: 1