A Rohrbach et al 2003 J. Phys.: Condens. Matter 15 979 doi:10.1088/0953-8984/15/6/325
Electronic correlation effects in transition-metal sulfides
A Rohrbach, J Hafner and G Kresse
Show affiliationsDensity-functional studies of structural and electronic properties of transition-metal sulfides formed by 3d transition metals, based on the local spin-density approximation and including non-local corrections to the exchange–correlation functional (generalized gradient approximation), have demonstrated the importance of magneto-volume effects and magneto-structural effects, but could not achieve full agreement with experiment. A further improvement is to consider electronic correlation effects due to tightly bound and localized d-states on the transition metal atoms. With the DFT + U method used in this work, these correlation effects are taken in account and yield improved predictions for volume, magnetic moment, exchange splitting and bandgap. For MnS the semiconducting gap is correctly predicted, and for MnS2 the high-spin AFM type-III state can be stabilized over the low-spin state. For FeS even weak correlation effects lead to better predictions for the semiconducting gap, volume and magnetic moment.
- PACS
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71.15.Mb Density functional theory, local density approximation, gradient and other corrections
71.20.Be Transition metals and alloys
71.45.Gm Exchange, correlation, dielectric and magnetic response functions, plasmons
75.80.+q Magnetomechanical and magnetoelectric effects, magnetostriction
- Subjects
- Dates
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Issue 6 (19 February 2003)
Received 23 September 2002
Published 3 February 2003
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Electronic correlation effects in transition-metal sulfides
A Rohrbach et al 2003 J. Phys.: Condens. Matter 15 979
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