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Magnetism and magneto-structural effects in transition-metal sulfides

Hobbs, David LU and Hafner, Jürgen (1999) In Journal of Physics: Condensed Matter 11. p.8197-8222
Abstract
Recent density-functional studies of the structural and electronic properties of a wide range of transition-metal sulphides (Raybaud P, Kresse G, Hafner J and Toulhoat H 1997 J. Phys.: Condens. Matter 9 11085, 11 107) are extended to consider the effect of magnetic ordering in sulphides formed by 3d transition metals. We find that CrS is well described as an itinerant antiferromagnet and that the magnetic ordering leads to a substantial increase of the equilibrium volume and a reduction in the axial ratio of the NiAs-type lattice. MnS(NaCl structure) is correctly described as a high-spin type-II antiferromagnet (AFM) with a very large magneto-volume effect, but the semiconducting gap is underestimated - probably due to the neglect of... (More)
Recent density-functional studies of the structural and electronic properties of a wide range of transition-metal sulphides (Raybaud P, Kresse G, Hafner J and Toulhoat H 1997 J. Phys.: Condens. Matter 9 11085, 11 107) are extended to consider the effect of magnetic ordering in sulphides formed by 3d transition metals. We find that CrS is well described as an itinerant antiferromagnet and that the magnetic ordering leads to a substantial increase of the equilibrium volume and a reduction in the axial ratio of the NiAs-type lattice. MnS(NaCl structure) is correctly described as a high-spin type-II antiferromagnet (AFM) with a very large magneto-volume effect, but the semiconducting gap is underestimated - probably due to the neglect of correlation effects. Correlation effects are also important for stabilizing the high-spin AFM type-III state of MnS2 over the low-spin state. The phase transitions between non-magnetic (NM) NiAs-type FeS and antiferromagnetic troilite are well described by spin-density-functional theory, but the formation of a semiconducting gap and the magnitude of the magnetic moments and exchange splitting can be explained only by postulating correlation effects of intermediate strength. FeS2 (pyrite or marcasite) and CoS are predicted to be non-magnetic, while cubic CoS2 is well characterized as an itinerant weak ferromagnet. NiS and NiS2 are predicted to be non-magnetic by local spin-density theory, in contrast to experiment. (Less)
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author
publishing date
type
Contribution to journal
publication status
published
in
Journal of Physics: Condensed Matter
volume
11
pages
8197 - 8222
publisher
IOP Publishing
ISSN
1361-648X
language
English
LU publication?
no
id
3fae29b6-5434-4c3f-9a0c-f1327be33e3f
date added to LUP
2016-09-09 16:42:02
date last changed
2017-03-28 17:00:22
@article{3fae29b6-5434-4c3f-9a0c-f1327be33e3f,
  abstract     = {Recent density-functional studies of the structural and electronic properties of a wide range of transition-metal sulphides (Raybaud P, Kresse G, Hafner J and Toulhoat H 1997 J. Phys.: Condens. Matter 9 11085, 11 107) are extended to consider the effect of magnetic ordering in sulphides formed by 3d transition metals. We find that CrS is well described as an itinerant antiferromagnet and that the magnetic ordering leads to a substantial increase of the equilibrium volume and a reduction in the axial ratio of the NiAs-type lattice. MnS(NaCl structure) is correctly described as a high-spin type-II antiferromagnet (AFM) with a very large magneto-volume effect, but the semiconducting gap is underestimated - probably due to the neglect of correlation effects. Correlation effects are also important for stabilizing the high-spin AFM type-III state of MnS2 over the low-spin state. The phase transitions between non-magnetic (NM) NiAs-type FeS and antiferromagnetic troilite are well described by spin-density-functional theory, but the formation of a semiconducting gap and the magnitude of the magnetic moments and exchange splitting can be explained only by postulating correlation effects of intermediate strength. FeS2 (pyrite or marcasite) and CoS are predicted to be non-magnetic, while cubic CoS2 is well characterized as an itinerant weak ferromagnet. NiS and NiS2 are predicted to be non-magnetic by local spin-density theory, in contrast to experiment.},
  author       = {Hobbs, David and Hafner, Jürgen},
  issn         = {1361-648X},
  language     = {eng},
  pages        = {8197--8222},
  publisher    = {IOP Publishing},
  series       = {Journal of Physics: Condensed Matter},
  title        = {Magnetism and magneto-structural effects in transition-metal sulfides},
  volume       = {11},
  year         = {1999},
}