A COMPARATIVE-STUDY OF THE ELECTRONIC-STRUCTURE OF ALPHA-MNS (ALABANDITE) CALCULATED AT THE HARTREE-FOCK AND DENSITY-FUNCTIONAL LEVELS OF THEORY

Geometry and electronic structure of alpha-MnS in its ferromagnetic st ate are investigated using the periodic linear combination of atomic o rbitals self consistent field method implemented in the CRYSTAL95 code . Several approaches combining different exchange and correlation pote ntials parametrized according to a local or non local correction of th e electronic density are examined and compared. For each approach, the geometry is optimized and the electronic structure is discussed in te rms of charge and spin densities, band structures and density of state s. With respect to the available experimental data, the DFT approaches seem to lead to more satisfactory results. (C) 1998 Elsevier Science B.V. All rights reserved.