Počet záznamů: 1

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

  1. 1.
    0342932 - UEK-B 2011 RIV NL eng J - Článek v odborném periodiku
    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
    Výzkumný záměr: CEZ:AV0Z60870520
    Klíčová slova: elastic constants * electronic properties * optical constants * pressure effects
    Kód oboru RIV: BO - Biofyzika
    Impakt faktor: 2.009, rok: 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.
    Trvalý link: http://hdl.handle.net/11104/0185535