Crossroads electronic structure of MnS, MnSe, and MnTe

By using the LDA + U method, we have investigated the electronic structure of MnBVI (B-VI = S, Se, Te)which are end-point materials for wide gap semiconductors, A(1-x)(II)Mn(x)B(VI) (A(II) = Zn, Cd, Hg)-using parameters calculated by the so callled solid atom method. All these MnBVI compoounds have semiconducting electronic structure in the antiferromagnetic phase. The character of each energy gap is on the cossroads between charge transfer type insulators and band insulators. The LDA + U method yields enhanced energy gaps and magnetic moments, as compared to those of the LDA calculation in agreement with experimental values. (C) 2004 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.