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

Rémy Tappero , Isabelle Baraille (1, 2) , Albert Lichanot

1 IPREM - Institut pluridisciplinaire de recherche sur l'environnement et les matériaux
2 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

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

Domains: Theoretical and/or physical chemistry; Material chemistry; Analytical chemistry

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⟩