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First-principles calculations of dynamical screened interactions for the transition metal oxides MO (M = Mn, Fe, Co, Ni)

Sakuma, Rei LU and Aryasetiawan, Ferdi LU (2013) In Physical Review B (Condensed Matter and Materials Physics) 87(16).
Abstract
To facilitate reliable and accurate modeling of the late transition metal oxides from first principles, we present detailed and systematic calculations of the dynamical screened Coulomb interactions (Hubbard U) of MnO, FeO, CoO, and NiO within the constrained random-phase approximation. The matrix elements of the screened interactions are calculated in maximally localized Wannier functions. We consider the screened interactions not only for conventional models that include only the d-like bands but also for models that include both the transition metal d bands and the oxygen p bands. The screened interaction is found to be sensitive to the screening channels subtracted from the polarization function. The frequency dependence of the... (More)
To facilitate reliable and accurate modeling of the late transition metal oxides from first principles, we present detailed and systematic calculations of the dynamical screened Coulomb interactions (Hubbard U) of MnO, FeO, CoO, and NiO within the constrained random-phase approximation. The matrix elements of the screened interactions are calculated in maximally localized Wannier functions. We consider the screened interactions not only for conventional models that include only the d-like bands but also for models that include both the transition metal d bands and the oxygen p bands. The screened interaction is found to be sensitive to the screening channels subtracted from the polarization function. The frequency dependence of the screened interactions of these oxides is characterized by the two sharp peaks in low-energy region that may be called "subplasmons," which arise from the particle-hole transitions between d and oxygen p states. DOI: 10.1103/PhysRevB.87.165118 (Less)
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publication status
published
subject
in
Physical Review B (Condensed Matter and Materials Physics)
volume
87
issue
16
article number
165118
publisher
American Physical Society
external identifiers
  • wos:000317394100004
  • scopus:84876250046
ISSN
1098-0121
DOI
10.1103/PhysRevB.87.165118
language
English
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yes
id
fbde8300-5d8b-42c7-b10a-7021dfac3d5a (old id 3739129)
date added to LUP
2016-04-01 14:29:15
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2022-03-06 19:29:34
@article{fbde8300-5d8b-42c7-b10a-7021dfac3d5a,
  abstract     = {{To facilitate reliable and accurate modeling of the late transition metal oxides from first principles, we present detailed and systematic calculations of the dynamical screened Coulomb interactions (Hubbard U) of MnO, FeO, CoO, and NiO within the constrained random-phase approximation. The matrix elements of the screened interactions are calculated in maximally localized Wannier functions. We consider the screened interactions not only for conventional models that include only the d-like bands but also for models that include both the transition metal d bands and the oxygen p bands. The screened interaction is found to be sensitive to the screening channels subtracted from the polarization function. The frequency dependence of the screened interactions of these oxides is characterized by the two sharp peaks in low-energy region that may be called "subplasmons," which arise from the particle-hole transitions between d and oxygen p states. DOI: 10.1103/PhysRevB.87.165118}},
  author       = {{Sakuma, Rei and Aryasetiawan, Ferdi}},
  issn         = {{1098-0121}},
  language     = {{eng}},
  number       = {{16}},
  publisher    = {{American Physical Society}},
  series       = {{Physical Review B (Condensed Matter and Materials Physics)}},
  title        = {{First-principles calculations of dynamical screened interactions for the transition metal oxides MO (M = Mn, Fe, Co, Ni)}},
  url          = {{http://dx.doi.org/10.1103/PhysRevB.87.165118}},
  doi          = {{10.1103/PhysRevB.87.165118}},
  volume       = {{87}},
  year         = {{2013}},
}