Počet záznamů: 1
Elastic, electronic and optical properties of cubic antiperovskites SbNCa3 and BiNCa3
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SYSNO ASEP 0342927 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 cubic antiperovskites SbNCa3 and BiNCa3 Tvůrce(i) Moakafi, M. (DZ)
Khenata, R. (DZ)
Bouhemadou, A. (DZ)
Semari, F. (DZ)
Reshak, Ali H (UEK-B)
Rabah, M. (DZ)Celkový počet autorů 6 Zdroj.dok. Computational Materials Science. - : Elsevier - ISSN 0927-0256
Roč. 46, č. 4 (2009), s. 1051-1057Poč.str. 7 s. Jazyk dok. eng - angličtina Země vyd. NL - Nizozemsko Klíč. slova antiperovskite Vědní obor RIV BO - Biofyzika CEZ AV0Z60870520 - UEK-B (2005-2011) UT WOS 000271024000036 DOI 10.1016/j.commatsci.2009.05.011 Anotace 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. Pracoviště Ústav výzkumu globální změny Kontakt Nikola Šviková, svikova.n@czechglobe.cz, Tel.: 511 192 268 Rok sběru 2011
Počet záznamů: 1