Electronic structure of pyrite-type manganese disulphide (pMnS(2)): An ab initio study

Article

关键词: ANTIFERROMAGNETIC PHASE-TRANSITION;    ARSENOPYRITE TYPE STRUCTURES;    X-RAY-DIFFRACTION;    MNS2;    MARCASITE;   

DOI  :  10.1103/PhysRevB.58.1236

来源: SCIE

【 摘 要 】

The linear combination of atomic orbitals as implemented in the CRYSTAL95 code has been used to obtain the electronic structure of the pyrite-type manganese disulphide in the ferromagnetic state. Calculations made at the unrestricted Hartree-Fock (UHF) and local density approximation levels show that this compound has a lager ionic character within the HF approach. The band structures obtained with both methods of calculation are significantly different. In particular, the valence band is mainly occupied by the p orbitals of sulfur in the UHF approach and the compound is described as an insulator, whereas, at the LDA level, the Mn d orbitals also lie in this band and the compound then has a conductor character. [S0163-1829(98)02227-9].

【 授权许可】

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