A comparative study of the electronic structure of α-MnS (alabandite) calculated at the Hartree-Fock and Density Functional levels of theory Original Research Article

Geometry and electronic structure of α-MnS in its ferromagnetic state are investigated using the periodic linear combination of atomic orbitals self consistent field method implemented in the CRYSTAL95 code. Several approaches combining different exchange and correlation potentials parametrized according to a local or non local correction of the electronic density are examined and compared. For each approach, the geometry is optimized and the electronic structure is discussed in terms of charge and spin densities, band structures and density of states. With respect to the available experimental data, the DFT approaches seem to lead to more satisfactory results.