Electronic, magnetic structures and neutron diffraction in B-1 and B-3 phases of MnS: a density functional approach

The linear combination of atomic orbitals (LCAO) method implemented in the CRYSTAL program for the study of periodic systems has been used to obtain w ave functions, charge and spin densities of the most stable antiferromagnet ic orderings of the MnS B-1 and B-3 polymorphs. The calculations have been led to the density functional (DF) level of theory by solving the Kohn-Sham equations self-consistently. One local and one gradient exchange-correlati on (XC) potentials have been studied for comparison with the Hartree Fock ( HF) results. Electron charge and spin densities have been calculated and th e neutron diffraction of the two polymorphic forms of MnS deduced. Comparis on of our results with the experimental data is discussed. (C) 2001 Elsevie r Science B.V. All rights reserved.