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

Abstract : 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 ͑UHF͒ and local density approximation levels show that this compound has a larger 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. ͓S0163-1829͑98͒02227-9͔
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https://hal-univ-pau.archives-ouvertes.fr/hal-03225284
Contributor : Isabelle Baraille <>
Submitted on : Wednesday, May 12, 2021 - 1:08:44 PM
Last modification on : Tuesday, May 18, 2021 - 3:36:10 AM

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Rémy Tappero, Isabelle Baraille, Albert Lichanot. Electronic structure of pyrite-type manganese disulphide ( p MnS 2 ) : An ab initio study. Physical Review B, American Physical Society, 1998, 58 (3), pp.1236-1242. ⟨10.1103/PhysRevB.58.1236⟩. ⟨hal-03225284⟩

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