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 (UHF) 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 orbitals of sulfur in the UHF approach and the compound is described as an insulator, whereas, at the LDA level, the Mn orbitals also lie in this band and the compound then has a conductor character.
- Received 31 October 1997
DOI:https://doi.org/10.1103/PhysRevB.58.1236
©1998 American Physical Society