Electronic structure calculationsof magnesium chalcogenides MgS and MgSe

Abstract

Abstract 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)