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First‐principles calculations of the structural, electronic and optical properties of IIA–IV antifluorite compounds
Author(s) -
Benhelal O.,
Chahed A.,
Laksari S.,
Abbar B.,
Bouhafs B.,
Aourag H.
Publication year - 2005
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200540063
Subject(s) - plane wave , local density approximation , band gap , electronic structure , semiconductor , total energy , chemistry , electronic band structure , density of states , charge density , condensed matter physics , plane (geometry) , density functional theory , materials science , computational chemistry , physics , optoelectronics , optics , mathematics , quantum mechanics , displacement (psychology) , psychotherapist , psychology , geometry
The structural, electronic and optical properties of the antifluorite semiconductors Mg 2 X (X = Si, Ge, Sn) have been studied using the full potential linearized augmented plane wave (FPLAPW) method. For treating the exchange‐correlation term, the local density approximation (LDA) has been chosen. The total energy approach is used to determine the equilibrium volume. The energy gap is found to be indirect for all the compounds. Results for electronic properties such as band structures, density of states and electronic charge densities are presented. The optical properties are derived and interpreted. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)