Matar, S. F. and Weihrich, Richard and Kurowski, D. and Pfitzner, Arno and Eyert, V. (2005) Electronic structure of the antiferromagnetic semiconductor MnSb2S4. PHYSICAL REVIEW B, 71 (23): 235207. ISSN 2469-9950, 2469-9969
Full text not available from this repository. (Request a copy)Abstract
The electronic band structures of orthorhombic (oP28) and monoclinic (mC28) MnSb2S4 were investigated with ab initio calculations in the local spin density approximation to the density functional theory. An analysis of the electronic properties and of the chemical bonding is provided using the augmented spherical wave method considering nonmagnetic, ferromagnetic, ferrimagnetic, and antiferromagnetic model orderings. In agreement with experimental results both modifications of MnSb2S4 are predicted to be antiferromagnetic. While the experimental band gap is missed for the monoclinic polymorph, the calculated band gap for orthorhombic MnSb2S4 is close to the experimental one.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | TRANSITION-METAL SULFIDES; MAGNETIC-PROPERTIES; CRYSTAL-STRUCTURES; SINGLE-CRYSTAL; MNS; RESISTIVITY; |
| Subjects: | 500 Science > 530 Physics 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie > Chair Prof. Dr. Arno Pfitzner Chemistry and Pharmacy > Institut für Anorganische Chemie > Arbeitskreis Dr. Richard Weihrich |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 11 May 2021 10:52 |
| Last Modified: | 11 May 2021 10:52 |
| URI: | https://pred.uni-regensburg.de/id/eprint/36098 |
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