Electronic structure of MnO

Fujimori, A.; Kimizuka, Noboru; Akahane, Takashi; Chiba, Toshinobu; Kimura, Shigeyuki; Minami, F.; Siratori, Kiiti; Takeuchi, Masaki; Ogawa, S.; Suga, Sei–ichiro

doi:10.1103/physrevb.42.7580

Cited by 139 publications

(86 citation statements)

References 28 publications

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“…This parameter can in principle be obtained from density functional calculations [39,40]. In the cluster calculations for TM oxides [23,24,25,26,27] A is usually treated as an adjustable parameter and here we do the same. Adjusting A is equivalent to adjusting the…”

Section: Hamiltonianmentioning

confidence: 99%

“…Given the excellent results obtained by the cluster method for angle-integrated spectra [23,24,25,26,27] it seems natural to use clusters which are equivalent to TMO 6 octahedra as reference system. More precisely we choose a reference system where each T M 3d orbital d α is coupled to one 'ligand' orbital L α with these ligands in turn decoupled from each other and the interaction within the d-shell given by (1).…”

Section: Reference Systemmentioning

confidence: 99%

“…Starting with the work of Hubbard [11] a variety of theoretical methods have been invented to deal with this problem [12,13,14,15,16,17,18,19,20,21,22]. Major progress towards a quantitative description of 3d TM oxides has been made by the cluster method initiated by Fujimori and Minami [23,24,25,26,27] This takes the opposite point of view as compared to band theory, namely to abandon translational invariance and instead treat exactly -by means of atomic multiplet theory [28,29] -the Coulomb interaction in the 3d-shell of a TM-ion in an octahedral 'cage' of nearest-neighbor oxygen atoms. The angle-integrated valence band photoemission spectra calculated by this method are in excellent agreement with experiment [23,24,25,26,27].…”

Section: Introductionmentioning

confidence: 99%

“…Major progress towards a quantitative description of 3d TM oxides has been made by the cluster method initiated by Fujimori and Minami [23,24,25,26,27] This takes the opposite point of view as compared to band theory, namely to abandon translational invariance and instead treat exactly -by means of atomic multiplet theory [28,29] -the Coulomb interaction in the 3d-shell of a TM-ion in an octahedral 'cage' of nearest-neighbor oxygen atoms. The angle-integrated valence band photoemission spectra calculated by this method are in excellent agreement with experiment [23,24,25,26,27]. This is clear evidence that the atomic multiplets of the partly filled 3d-shellsuitably modified by the crystalline electric field (CEF) -persist in the solid and play an important part in the physics.…”

Section: Introductionmentioning

confidence: 99%

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Correlated band structure of NiO, CoO, and MnO by variational cluster approximation

Eder

2008

Phys. Rev. B

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The variational cluster approximation proposed by Potthoff is applied to the calculation of the single-particle spectral function of the transition metal oxides MnO, CoO and NiO. Trial self-energies and the numerical value of the Luttinger-Ward functional are obtained by exact diagonalization of a TMO6-cluster. The single-particle parameters of this cluster serve as variational parameters to construct a stationary point of the grand potential of the lattice system. The stationary point is found by a crossover procedure which allows to go continuously from an array of disconnected clusters to the lattice system. The self-energy is found to contain irrelevant degrees of freedom which have marginal impact on the grand potential and which need to be excluded to obtain meaningful results. The obtained spectral functions are in good agreement with experimental data.

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Section: Hamiltonianmentioning

confidence: 99%

Section: Reference Systemmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Correlated band structure of NiO, CoO, and MnO by variational cluster approximation

Eder

2008

Phys. Rev. B

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“…Thus, it can not be related to precipitates of any other manganese compound. Such species would give a resonant contribution, like MnO [7,8]. Figure 2 shows the difference spectra (∆EDC) obtained by subtraction of curves taken at the antiresonance photon energy (47 eV) from those acquired at resonance.…”

Section: Resultsmentioning

confidence: 99%

A Comparison of the Valence Band Structure of Bulk and Epitaxial GeTe-based Diluted Magnetic Semiconductors

et al. 2010

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In this work we present a comparison of the experimental results, which have been obtained by the resonant photoelectron spectroscopy for a set of selected diluted magnetic semiconductors based on GeTe, doped with manganese. The photoemission spectra are acquired for the photon energy range of 40-60 eV, corresponding to the Mn 3p → 3d resonances. The spectral features related to Mn 3d states are revealed in the emission from the valence band. The Mn 3d states contribution manifests itself in the whole valence band with a maximum at the binding energy of 3.8 eV.

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Goodenough–Kanamori–Anderson Rules of Superexchange Applied to Ferrite Systems

Harris¹,

Andalib²

2022

Modern Ferrites

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Electronic structure of MnO

Cited by 139 publications

References 28 publications

Correlated band structure of NiO, CoO, and MnO by variational cluster approximation

Correlated band structure of NiO, CoO, and MnO by variational cluster approximation

A Comparison of the Valence Band Structure of Bulk and Epitaxial GeTe-based Diluted Magnetic Semiconductors

Goodenough–Kanamori–Anderson Rules of Superexchange Applied to Ferrite Systems

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