Abstract
Density-functional studies of structural and electronic properties oftransition-metal sulfides formed by 3d transition metals, based on the localspin-density approximation and including non-local corrections to theexchange–correlation functional (generalized gradient approximation), havedemonstrated the importance of magneto-volume effects and magneto-structuraleffects, but could not achieve full agreement with experiment. A furtherimprovement is to consider electronic correlation effects due to tightly boundand localized d-states on the transition metal atoms. With the DFT + Umethod used in this work, these correlation effects are taken in account and yieldimproved predictions for volume, magnetic moment, exchange splitting and bandgap.For MnS the semiconducting gap is correctly predicted, and for MnS2the high-spin AFM type-III state can be stabilized over the low-spin state. ForFeS even weak correlation effects lead to better predictions for the semiconductinggap, volume and magnetic moment.
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