By using the LDA + U method, we have investigated the electronic structure of MnBVI (BVI = S, Se, Te)-which are end-point materials for wide gap semiconductors, A1-xIIMnxB VI (AII = 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.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics