Density-functional theory and NiO photoemission spectra

Анисимов, В. И.; Solovyev, I. V.; Korotin, M. A.; Czyżyk, M. T.; Sawatzky, G. A.

doi:10.1103/physrevb.48.16929

Cited by 2,276 publications

(1,509 citation statements)

References 21 publications

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“…These dis- agreements between the GGA+U and the experiment are not inconsistent with the correlated nature of the Cu 3d: in fact, it is well known that while approaches using mean field U corrections to band structure calculations are meant to reproduce the band gap of correlated system, one cannot expect that the calculated DOS should reproduce the photoemission spectra properly. 20,21 Such mean field approaches are by construction not dynamic enough to handle certain excitation spectra.…”

Section: Results B: Valence and Conduction Bandmentioning

confidence: 99%

Correlation effects in CaCu3Ru4O12

Hollmann

Maignan

et al. 2013

Phys. Rev. B

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We have investigated the electronic structure of CaCu3Ru4O12 and LaCu3Ru4O12 using soft x-ray photoelectron and absorption spectroscopy together with band structure and cluster configuration interaction calculations. We found the Cu to be in a robust divalent ionic state while the Ru is more itinerant in character and stabilizes the metallic state. Substitution of Ca by La predominantly affects the Ru states. We observed strong correlation effects in the Cu 3d states affecting the valence band line shape considerably. Using resonant photoelectron spectroscopy at the Cu L3 edge we were able to unveil the position of the Zhang-Rice singlet states in the one-electron removal spectrum of the Cu with respect to the Ru-derived metallic bands in the vicinity of the chemical potential.

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Section: Results B: Valence and Conduction Bandmentioning

confidence: 99%

Correlation effects in CaCu3Ru4O12

Hollmann

Maignan

et al. 2013

Phys. Rev. B

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“…For the calculations the PerdewWang exchange -correlation potential was applied [11,12]. The local spin density approximation LSDA+U in around mean field scheme was used in order to involve additional correlations [13]. The value of Coulomb repulsion U in 4f cerium shell was set equal to 6 eV as it is typically assumed [14].…”

Section: Methodsmentioning

confidence: 99%

Electronic structure and transport properties of CeNi9In2

Kurleto

Starowicz

Goraus

et al. 2015

Solid State Communications

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We investigated CeNi 9 In 2 compound, which has been considered as a mixed valence (MV) system. Electrical resistivity vs. temperature variation was analysed in terms of the model proposed by Freimuth for systems with unstable 4f shell. At low temperature the resistivity dependence is consistent with a Fermi liquid state with a contribution characteristic of electron-phonon interaction. Ultraviolet photoemission spectroscopy (UPS) studies of the valence band did not reveal a Kondo peak down to 14 K. A difference of the spectra obtained with photon energies of low and high photoionization cross sections for Ce 4f electrons indicated that 4f states are located mainly close to the Fermi energy. The peaks related to f 5/2 1 and f 7/2 1 final states cannot be resolved but form a plateau between -0.3 eV and the Fermi energy. X-ray photoemission spectroscopy (XPS) studies were realized for the cerium 3d level. The analysis of XPS spectra within the Gunnarsson-Shönhammer theory yielded a hybridization parameter of 104 meV and non-integer f level occupation, being close to 3. Calculations of partial densities of states were realized by a full potential local orbital (FPLO) method. They confirm that the valence band is dominated by Ni 3d states and are in general agreement with the experiment except for the behavior of f-electrons.

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“…Instead, one wants to benefit from the spatially resolved screening effects which are already partially captured at the LDA level. In practice, the DC terms introduced for LDA+ U, i.e., "fully-localized limit" 46 and "around mean field," 42,44 appear to be reasonable also in the LDA + DMFT framework. It was recently shown, 25 that the fully localized limit form can be derived from the demand for discontinuity of the DFT exchange-correlation potential at integer filling.…”

Section: Double-counting Correctionmentioning

confidence: 99%

Dynamical mean-field theory using Wannier functions: A flexible route to electronic structure calculations of strongly correlated materials

et al. 2006

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A versatile method for combining density functional theory in the local density approximation with dynamical mean-field theory ͑DMFT͒ is presented. Starting from a general basis-independent formulation, we use Wannier functions as an interface between the two theories. These functions are used for the physical purpose of identifying the correlated orbitals in a specific material, and also for the more technical purpose of interfacing DMFT with different kinds of band-structure methods ͑with three different techniques being used in the present work͒. We explore and compare two distinct Wannier schemes, namely the maximally localized Wannier function and the Nth order muffin-tin-orbital methods. Two correlated materials with different degrees of structural and electronic complexity, SrVO 3 and BaVS 3 , are investigated as case studies. SrVO 3 belongs to the canonical class of correlated transition-metal oxides, and is chosen here as a test case in view of its simple structure and physical properties. In contrast, the sulfide BaVS 3 is known for its rich and complex physics, associated with strong correlation effects and low-dimensional characteristics. Insights into the physics associated with the metal-insulator transition of this compound are provided, particularly regarding correlationinduced modifications of its Fermi surface. Additionally, the necessary formalism for implementing selfconsistency over the electronic charge density in a Wannier basis is discussed.

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Density-functional theory and NiO photoemission spectra

Cited by 2,276 publications

References 21 publications

Correlation effects in CaCu3Ru4O12

Correlation effects in CaCu3Ru4O12

Electronic structure and transport properties of CeNi9In2

Dynamical mean-field theory using Wannier functions: A flexible route to electronic structure calculations of strongly correlated materials

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