Electronic structure of pyrite-type manganese disulphide ( p MnS 2 ) : An ab initio study - Archive ouverte HAL Access content directly
Journal Articles Physical Review B Year : 1998

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

, (1, 2) ,
1
2

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
Fichier principal
Vignette du fichier
PhysRevB.58.1236.pdf (183.27 Ko) Télécharger le fichier
Origin : Publisher files allowed on an open archive

Dates and versions

hal-03225284 , version 1 (12-05-2021)

Identifiers

Cite

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

Altmetric

Share

Gmail Facebook Twitter LinkedIn More