Correlation effects in the total energy, the bulk modulus, and the lattice constant of a transition metal: Combined local-density approximation and dynamical mean-field theory applied to Ni and Mn

Marco, Igor Di; Minář, J.; Chadov, Stanislav; Katsnelson, M. I.; Ebert, H.; Lichtenstein, A. I.

doi:10.1103/physrevb.79.115111

Cited by 86 publications

(74 citation statements)

References 66 publications

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“…For further details we refer the reader to Refs. [58,61,62]. The DMFT calculations are performed at a finite temperature set to room temperature in this study.…”

Section: Electron Correlations In Fe 2 B and Co 2 B Within Dmftmentioning

confidence: 99%

Magnetic properties of(Fe1−xCox)2Balloys and the effect of doping by
Edström¹,
Werwiński²,
Iuşan³
et al. 2015
Phys. Rev. B

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We have explored, computationally and experimentally, the magnetic properties of (Fe 1−x Co x ) 2 B alloys. Calculations provide a good agreement with experiment in terms of the saturation magnetization and the magnetocrystalline anisotropy energy with some difficulty in describing Co 2 B, for which it is found that both full potential effects and electron correlations treated within dynamical mean field theory are of importance for a correct description. The material exhibits a uniaxial magnetic anisotropy for a range of cobalt concentrations between x = 0.1 and x = 0.5. A simple model for the temperature dependence of magnetic anisotropy suggests that the complicated nonmonotonic behavior is mainly due to variations in the band structure as the exchange splitting is reduced by temperature. Using density functional theory based calculations we have explored the effect of substitutionally doping the transition metal sublattice by the whole range of 5d transition metals and found that doping by Re or W elements should significantly enhance the magnetocrystalline anisotropy energy. Experimentally, W doping did not succeed in enhancing the magnetic anisotropy due to formation of other phases. On the other hand, doping by Ir and Re was successful and resulted in magnetic anisotropies that are in agreement with theoretical predictions. In particular, doping by 2.5 at. % of Re on the Fe/Co site shows a magnetocrystalline anisotropy energy which is increased by 50% compared to its parent (Fe 0.7 Co 0.3 ) 2 B compound, making this system interesting, for example, in the context of permanent magnet replacement materials or in other areas where a large magnetic anisotropy is of importance.

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“…For further details we refer the reader to Refs. [58,61,62]. The DMFT calculations are performed at a finite temperature set to room temperature in this study.…”

Section: Electron Correlations In Fe 2 B and Co 2 B Within Dmftmentioning

confidence: 99%

Magnetic properties of(Fe1−xCox)2Balloys and the effect of doping by
Edström¹,
Werwiński²,
Iuşan³
et al. 2015
Phys. Rev. B

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“…The volume collapse transition of paramagnetic Ce [3][4][5] has also been studied, but full charge self-consistency was not attempted. More recently, studies have been performed on the energetics of transition metal systems using full charge self-consistency with approximate DMFT impurity solvers [6], while other studies have used the Hirsch-Fye quantum Monte Carlo (QMC) for the DMFT impurity problem but do not include full charge self-consistency [7][8][9]. Fully charge selfconsistent calculations using approximate DMFT impurity solvers also have been performed to study the elastic properties of Ce [10], Ce 2 O 3 [10,11], and Pu 2 O 3 [10].…”

Section: Introductionmentioning

confidence: 99%

Total energy calculations using DFT+DMFT: Computing the pressure phase diagram of the rare earth nickelates

2014

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A full implementation of the ab initio density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform total energy calculations and structural relaxations is proposed and implemented. The method is applied to the structural and metal-insulator transitions of the rare earth nickelate perovskites as a function of rare earth ion, pressure, and temperature. In contrast to previous DFT and DFT+U theories, the present method accounts for the experimentally observed structure of LaNiO3 and the insulating nature of the other perovskites, and quantitatively reproduces the metal-insulator and structural phase diagram in the plane of pressure and rare earth element. The temperature dependence of the energetics of the phase transformation indicates that the thermal transition is driven by phonon entropy effects.

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“…More details on this implementation can be found in Refs. [56][57][58]. The effective impurity problem for the Ni-3d states was solved through the exact diagonalization (ED) method, as described in Ref.…”

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confidence: 99%

High photon energy spectroscopy of NiO: Experiment and theory

et al. 2016

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We have revisited the valence band electronic structure of NiO by means of hard x-ray photoemission spectroscopy (HAXPES) together with theoretical calculations using both the GW method and the local density approximation + dynamical mean-field theory (LDA+DMFT) approaches. The effective impurity problem in DMFT is solved through the exact diagonalization (ED) method. We show that the LDA+DMFT method in conjunction with the standard fully localized limit (FLL) and around mean field (AMF) double-counting alone cannot explain all the observed structures in the HAXPES spectra. GW corrections are required for the O bands and Ni-s and p derived states to properly position their binding energies. Our results establish that a combination of the GW and DMFT methods is necessary for correctly describing the electronic structure of NiO in a proper ab initio framework. We also demonstrate that the inclusion of photoionization cross section is crucial to interpret the HAXPES spectra of NiO. We argue that our conclusions are general and that the here suggested approach is appropriate for any complex transition metal oxide. DOI: 10.1103/PhysRevB.93.235138The electronic structure of the late 3d transition metal monoxides (TMO) has been studied intensely [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17]. Despite their apparent simplicity, they exhibit a rich variety of physical properties. It is by now clear that most of these properties arise due to the strong Coulomb interaction among the 3d electrons of the transition metal ion.NiO is the archetype of TMO with strong correlation effects, and has often served as the system of choice when new experimental and theoretical methods are benchmarked. The electronic structure of NiO has remained enigmatic and controversial over the decades and have also become a major topic of textbooks on condensed matter physics [3][4][5]18,19]. Over the years, a number of x-ray photoemission spectroscopy (XPS) and bremsstrahlung isochromat spectroscopy (BIS) studies [13,[20][21][22][23] were carried out to address its electronic structure. There also have been several theoretical attempts, ranging from model approaches [3,[24][25][26][27]] to first-principles calculations [14,[28][29][30][31][32][33][34][35][36][37], to explain different spectroscopic manifestations of NiO.Initially, the electronic structure of NiO was interpreted using ligand field theory where the insulating gap is primarily determined by the large Coulomb interaction U between Ni-d states, an ideal case of a Mott insulator [3,18]. This interpretation, however, could not be reconciled with res-* These authors contributed equally to this work. † olle.eriksson@physics.uu.se ‡ sarma@sscu.iisc.ernet.in onance photoemission experiments [38,39], since it failed to capture the right character of the multielectron satellite observed at high binding energy (around 9 eV). Later, Fujimori et al. [24] explained using a cluster model that the high-energy satellite arises due to the d 7 final state configuration, which was consiste...

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Correlation effects in the total energy, the bulk modulus, and the lattice constant of a transition metal: Combined local-density approximation and dynamical mean-field theory applied to Ni and Mn

Cited by 86 publications

References 66 publications

Magnetic properties of(Fe1−xCox)2Balloys and the effect of doping by
Edström¹,
Werwiński²,
Iuşan³
et al. 2015
Phys. Rev. B

Magnetic properties of(Fe1−xCox)2Balloys and the effect of doping by
Edström¹,
Werwiński²,
Iuşan³
et al. 2015
Phys. Rev. B

Total energy calculations using DFT+DMFT: Computing the pressure phase diagram of the rare earth nickelates

High photon energy spectroscopy of NiO: Experiment and theory

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Correlation effects in the total energy, the bulk modulus, and the lattice constant of a transition metal: Combined local-density approximation and dynamical mean-field theory applied to Ni and Mn

Cited by 86 publications

References 66 publications

Magnetic properties of(Fe1−xCox)2Balloys and the effect of doping byEdström1, Werwiński2, Iuşan3 et al. 2015Phys. Rev. B

Magnetic properties of(Fe1−xCox)2Balloys and the effect of doping byEdström1, Werwiński2, Iuşan3 et al. 2015Phys. Rev. B

Total energy calculations using DFT+DMFT: Computing the pressure phase diagram of the rare earth nickelates

High photon energy spectroscopy of NiO: Experiment and theory

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Product

Resources

About

Magnetic properties of(Fe1−xCox)2Balloys and the effect of doping by
Edström¹,
Werwiński²,
Iuşan³
et al. 2015
Phys. Rev. B

Magnetic properties of(Fe1−xCox)2Balloys and the effect of doping by
Edström¹,
Werwiński²,
Iuşan³
et al. 2015
Phys. Rev. B