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

Eder, R.

doi:10.1103/physrevb.78.115111

Cited by 41 publications

(60 citation statements)

References 57 publications

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“…We define a ligand band with W = 3 eV bandwidth, similar to the maximum dispersion observed for an oxygen derived band in recent analysis of NiO [65,66]. Hopping between e g orbitals and the nearest neighbor ligand states with corresponding symmetry is V eg = 2.2 eV (V t2g = −V eg /2), and is reduced by 10% when a core hole is present.…”

Section: Conflict Of Interest Statementmentioning

confidence: 95%

Extending resonant inelastic X-ray scattering to the extreme ultraviolet

et al. 2015

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In resonant inelastic X-ray scattering (RIXS), core hole resonance modes are used to enhance coupling between photons and low energy electronic degrees of freedom. Resonating with shallow core holes accessed in the extreme ultraviolet (EUV) can provide greatly improved energy resolution at standard resolving power, but has been found to often yield qualitatively different spectra than similar measurements performed with higher energy X-rays. This paper uses experimental data and multiplet-based numerical simulations for the M-edges of Co-, Ni-, and Cu-based Mott insulators to review the properties that distinguish EUV RIXS from more commonly performed higher energy measurements. Key factors such as the origin of the strong EUV elastic line and advantages of EUV spectral functions over soft X-ray RIXS for identifying intrinsic excitation line shapes are discussed.

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Section: Conflict Of Interest Statementmentioning

confidence: 95%

Extending resonant inelastic X-ray scattering to the extreme ultraviolet

et al. 2015

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“…Interestingly, the DMFT calculations by Thunström et al [34] as well as the VCA by Eder [38][39][40] do produce a two peak structure for the main feature, although one might object that the relative weights of the two peaks are quite different from the experimental peak A to peak B ratio. Most important is that the first ionization state is of t 2g character (and thus 4 T 1 like) in these calculations, in disagreement with the low spin nature of Ni 3+ oxides.…”

Section: Recent Theoretical Developmentsmentioning

confidence: 99%

“…These include several types of GW calculations [26,27], LDA+DMFT [28][29][30][31][32][33][34][35][36], VCA (variational cluster approximation) [37][38][39][40] as well as calculations of the relevant screened interactions [41]. Focussing on the LDA+DMFT studies, we notice that they differ in the impurity solver utilized and in the implementation of the double counting correction.…”

Section: Recent Theoretical Developmentsmentioning

confidence: 99%

Challenges from experiment: electronic structure of NiO

Kuo

Haupricht

Weinen

et al. 2017

Eur. Phys. J. Spec. Top.

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Abstract. We report on a detailed experimental and theoretical study of the electronic structure of NiO. The charge-transfer nature of the band gap as well as the intricate interplay between local electronic correlations and band formation makes NiO to be a challenging case for a quantitative ab-initio modeling of its electronic structure. To reproduce the compensated-spin character of the first ionization state and the state created by hole doping requires a reliable determination of the charge transfer energy Δ relative to the Hubbard U . Furthermore, the presence of non-local screening processes makes it necessary to go beyond single-site many body approaches to explain the valence band spectrum.

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“…42. The main idea is to modify the original system by switching off the intercluster hopping (in the same way as it is done in the reference system).…”

Section: E Global Optimizationmentioning

confidence: 99%

Variational cluster approach to ferromagnetism in infinite dimensions and in one-dimensional chains

Balzer

Potthoff

2010

Phys. Rev. B

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The variational cluster approach (VCA) is applied to study spontaneous ferromagnetism in the Hubbard model at zero temperature. We discuss several technical improvements of the numerical implementation of the VCA which become necessary for studies of a ferromagnetically ordered phase, e.g. more accurate techniques to evaluate the variational ground-state energy, improved local as well as global algorithms to find stationary points, and different methods to locate the magnetic phase transition. Using the single-site VCA, i.e. the dynamical impurity approximation (DIA), the ferromagnetic phase diagram of the model in infinite dimensions is worked out. The results are compared with previous dynamical mean-field studies for benchmarking purposes. The DIA results provide a unified picture of ferromagnetism in the infinite-dimensional model by interlinking different parameter regimes that are governed by different mechanisms for ferromagnetic order. Using the DIA and the VCA, we then study ferromagnetism in one-dimensional Hubbard chains with nearest and next-nearest-neighbor hopping t2. In comparison with previous results from the density-matrix renormalization group, the phase diagram is mapped out as a function of the Hubbard-U , the electron filling and t2. The stability of the ferromagnetic ground state against local and short-range non-local quantum fluctuations is discussed.

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

Cited by 41 publications

References 57 publications

Extending resonant inelastic X-ray scattering to the extreme ultraviolet

Extending resonant inelastic X-ray scattering to the extreme ultraviolet

Challenges from experiment: electronic structure of NiO

Variational cluster approach to ferromagnetism in infinite dimensions and in one-dimensional chains

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