Electronic structure of pyrite-type manganese disulphide(pMnS2): Anab initiostudy | Zendy

Rémy Tappero | Zendy; Isabelle Baraille | Zendy; Albert Lichanot | Zendy

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Electronic structure of pyrite-type manganese disulphide(pMnS2): Anab initiostudy

Author(s) -

Rémy Tappero,

Isabelle Baraille,

Albert Lichanot

Publication year - 1998

Publication title -

physical review. b, condensed matter

Language(s) - English

Resource type - Journals

eISSN - 1095-3795

pISSN - 0163-1829

DOI - 10.1103/physrevb.58.1236

Subject(s) - atomic orbital , manganese , valence (chemistry) , electronic structure , ionic bonding , type (biology) , pyrite , chemistry , crystallography , atomic physics , physics , materials science , computational chemistry , mineralogy , ion , quantum mechanics , geology , electron , paleontology , organic chemistry

International audienceThe LCAO as implemented in the CRYSTAL95 code has been used to obtain the electronic structure of the pyrite-type manganese disulfide in the ferromagnetic state. Calcns. made at the UHF and local d. approxn. levels show that this compd. has a larger ionic character within the HF approach. The band structures obtained with both methods of calcn. are significantly different. In particular, the valence band is mainly occupied by the p orbitals of sulfur in the UHF approach and the compd. is described as an insulator, whereas, at the LDA level, the Mn d orbitals also lie in this band and the compd. then has a conductor characte

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