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Electronic structure calculationsof magnesium chalcogenides MgS and MgSe
Author(s) -
Rached D.,
Benkhettou N.,
Soudini B.,
Abbar B.,
Sekkal N.,
Driz M.
Publication year - 2003
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.200301889
Subject(s) - magnesium , electronic structure , atomic orbital , plane wave , tin , chemistry , condensed matter physics , materials science , computational chemistry , metallurgy , physics , optics , electron , quantum mechanics
Theoretical results on the structural and the electronic properties of MgS and MgSe are presented. The calculations were made using the full‐potential linear muffin‐tin orbitals (FP‐LMTO) method augmented by a plane wave (PLW) basis. It was found that the electronic properties in the B1, B3 and B4 structures of these magnesium chalcogenides show good agreement compared to other works. Through these results the power of these calculation methods applied to the magnesium chalcogenides was confirmed. (© 2003 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)