Charge self-consistency in density functional theory combined with dynamical mean field theory: 
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-space reoccupation and orbital order

Bhandary, Sumanta; Assmann, Elias; Aichhorn, Markus; Held, Karsten

doi:10.1103/physrevb.94.155131

Cited by 40 publications

(51 citation statements)

References 51 publications

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“…In contrast to this, the CSC calculation shows a correlation-induced charge redistribution from the occupied orbital to the previously empty orbitals. Furthermore, comparing the gap sizes of both cases, it is clearly visible that in the CSC case the gap is reduced compared to OS, similar to what has been reported in earlier studies on SrVO 3 [13].…”

Section: A Cavo 3 : Orbital Polarizationsupporting

confidence: 87%

“…For CaVO 3 , we find that the strong orbital polarization in the insulating phase under tensile strain is significantly overestimated by about 30% in OS compared to CSC calculations, in agreement with similar calculations for SrVO 3 in Refs. [13,14]. This has a small but noticeable effect on U MIT , the critical U for the MIT, which is slightly underestimated in the OS calculations.…”

Section: Discussionmentioning

confidence: 90%

“…It can be assumed that charge self-consistency is particularly relevant for systems where correlation effects lead to a redistribution of electrons, e.g., for systems with charge and/or orbital ordering. For example, existing studies of epitaxially strained SrVO 3 monolayers demonstrate a reduced orbital polarization in CSC calculations compared to OS [13,14]. Here we therefore analyze the effect of charge selfconsistency for two specific but representative cases.…”

Section: Introductionmentioning

confidence: 96%

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Effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides

Hampel

Beck

Ederer

2020

Phys. Rev. Research

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We investigate the effect of charge self-consistency (CSC) in density-functional theory plus dynamical meanfield theory calculations compared to simpler "one-shot" calculations for materials where interaction effects lead to a strong redistribution of electronic charges between different orbitals or between different sites. We focus on two systems close to a metal-insulator transition (MIT), for which the importance of CSC is currently not well understood. Specifically, we analyze the strain-related orbital polarization in the correlated metal CaVO 3 and the spontaneous electronic charge disproportionation in the rare-earth nickelate LuNiO 3. In both cases, we find that the CSC treatment reduces the charge redistribution compared to cheaper one-shot calculations. However, while the MIT in CaVO 3 is only slightly shifted due to the reduced orbital polarization, the effect of the site polarization on the MIT in LuNiO 3 is more subtle. Furthermore, we highlight the role of the double-counting correction in CSC calculations containing different inequivalent sites.

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Section: A Cavo 3 : Orbital Polarizationsupporting

confidence: 87%

Section: Discussionmentioning

confidence: 90%

Section: Introductionmentioning

confidence: 96%

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Effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides

Hampel

Beck

Ederer

2020

Phys. Rev. Research

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“…In the field of correlated electrons the most popular benchmark material is SrVO 3 . 47,[113][114][115] In this perfectly cubic perovskite oxide, the octahedral coordination of vanadium atoms splits their 3d orbitals into a high-lying e g doublet and the lower, triply degenerate t 2g orbitals. Due to this crystal-field splitting, the nominal electronic configuration of vanadium is t 1 2g e 0 g .…”

Section: The Materialsmentioning

confidence: 99%

Towards ab initio Calculations with the Dynamical Vertex Approximation

et al. 2018

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While key effects of the many-body problem-such as Kondo and Mott physics-can be understood in terms of onsite correlations, non-local fluctuations of charge, spin, and pairing amplitudes are at the heart of the most fascinating and unresolved phenomena in condensed matter physics. Here, we review recent progress in diagrammatic extensions to dynamical mean-field theory for ab initio materials calculations. We first recapitulate the quantum field theoretical background behind the two-particle vertex. Next we discuss latest algorithmic advances in quantum Monte Carlo simulations for calculating such two-particle quantities using worm sampling and vertex asymptotics, before giving an introduction to the ab initio dynamical vertex approximation (AbinitioDΓA). Finally, we highlight the potential of AbinitioDΓA by detailing results for the prototypical correlated metal SrVO 3 .

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“…The absence of appreciable charge transfer between the Ni sites a posteriori justifies the usage of a non-charge-self-consistent DFT+DMFT (see the discussion in Ref. 46).…”

Section: B Dft+dmftmentioning

confidence: 99%

Finite-temperature phase diagram of (111) nickelate bilayers

Janson

Held

2018

Phys. Rev. B

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We report a density functional theory plus dynamical mean field theory (DFT+DMFT) study of an oxide heterostructure of LaNiO3 (LNO) bilayers in [111] direction interleaved with four atomic monolayers of LaAlO3. DFT+U optimizations yield two stable solutions: a uniform structure with equivalent NiO6 octahedra, as well as a bond-disproportionated (BD) structure featuring a breathing distortion. For both structures, we construct the low-energy models describing the Ni eg states by means of Wannier projections supplemented by the Kanamori interaction, and solve them by DMFT. Using the continuous-time quantum Monte Carlo algorithm in the hybridization expansion, we study the temperature range between 145 and 450 K. For the uniform and the BD structure, we find similar phase diagrams that comprise four phases: a ferromagnetic metal (FM), a paramagnetic metal (PM), an antiferro-orbitally-ordered insulator (AOI), as well as a paramagnetic insulator (PI). By calculating momentum-resolved spectral functions on a torus and a cylinder, we demonstrate that the FM phase is not a Dirac metal, while both insulating phases are topologically trivial. By a comparison with available experimental data and model DMFT studies for the two-orbital Hubbard model, we suggest that LNO bilayers are in the AOI phase at room temperature. arXiv:1804.00904v2 [cond-mat.str-el]

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Charge self-consistency in density functional theory combined with dynamical mean field theory: k -space reoccupation and orbital order

Cited by 40 publications

References 51 publications

Effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides

Effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides

Towards ab initio Calculations with the Dynamical Vertex Approximation

Finite-temperature phase diagram of (111) nickelate bilayers

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