Correlated materials design: prospects and challenges

Adler, Ran; Kang, Chang-Jong; Yee, Chuck Hou; Kotliar, Gabriel

doi:10.1088/1361-6633/aadca4

Cited by 51 publications

(38 citation statements)

References 206 publications

(407 reference statements)

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“…In the beginning, we would like to summarize a material design workflow introduced in Ref. [31]. The material design process is initiated by the qualitative ideas including some physical idea of a model that one would like to explore or test, ways to enhance desirable physical properties of a material, and comparisons of a class of compounds that exhibit similar physical properties.…”

Section: Outlinementioning

confidence: 99%

Material design of indium-based compounds: Possible candidates for charge, valence, and bond disproportionation and superconductivity

Kang

Kotliar

2019

Phys. Rev. Materials

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We design and investigate the physical properties of new indium compounds AInX3 (A = alkali metals, X = F or Cl). We find nine new In based materials in their ground state that are thermodynamically stable but are not reported in ICSD (Inorganic Crystal Structure Database). We also discuss several metastable structures. This new series of materials display multiple valences, charge and bond disproportionation, and dimerization. The most common valence of In is 3+. We also find two rare alternatives, one has In 2+ with In-In dimerization and the other shows valence disproportionation to In 1+ and In 3+ with bond disproportionation. We study the possibility of superconductivity in these new In compounds and find that CsInF3 has a transition temperature about 24 K with sufficient hole doping and pressure. arXiv:1810.12410v2 [cond-mat.mtrl-sci]

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Section: Outlinementioning

confidence: 99%

Material design of indium-based compounds: Possible candidates for charge, valence, and bond disproportionation and superconductivity

Kang

Kotliar

2019

Phys. Rev. Materials

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“…Thus, as DFT+DMFT develops further toward a standard ab initio-based computational method for materials science [2,3], it becomes essential to know in which cases it is possible to reduce the required computational effort by using more approximate variants of the method, e.g., by neglecting charge self-consistency. While CSC DFT+DMFT calculations have become more common recently, the DFT+DMFT method has also been applied to larger and more complex systems, such as, e.g., oxide heterostructures [4][5][6][7], defective systems [8][9][10], or large molecules [11,12].…”

Section: Introductionmentioning

confidence: 99%

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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“…Ever since the discovery of superconductivity in the cuprates [1], researchers have been searching for related unconventional high-temperature (T c ) superconductors based on different transition metal ions [2][3][4]. Nickel, given its proximity to copper in the periodic table, represents an obvious target element.…”

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confidence: 99%

Strong Superexchange in a d9−δ Nickelate Revealed by Resonant Inelastic X-Ray Scattering

et al. 2021

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The discovery of superconductivity in a d 9−δ nickelate has inspired disparate theoretical perspectives regarding the essential physics of this class of materials. A key issue is the magnitude of the magnetic superexchange, which relates to whether cuprate-like high-temperature nickelate superconductivity could be realized. We address this question using Ni L-edge and O K-edge spectroscopy of the reduced d 9−1=3 trilayer nickelates R 4 Ni 3 O 8 (where R ¼ La, Pr) and associated theoretical modeling. A magnon energy scale of ∼80 meV resulting from a nearest-neighbor magnetic exchange of J ¼ 69ð4Þ meV is observed, proving that d 9−δ nickelates can host a large superexchange. This value, along with that of the Ni-O hybridization estimated from our O K-edge data, implies that trilayer nickelates represent an intermediate case between the infinite-layer nickelates and the cuprates. Layered nickelates thus provide a route to testing the relevance of superexchange to nickelate superconductivity.

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Correlated materials design: prospects and challenges

Abstract: Included in pdf file of the article.

Cited by 51 publications

References 206 publications

Material design of indium-based compounds: Possible candidates for charge, valence, and bond disproportionation and superconductivity

Material design of indium-based compounds: Possible candidates for charge, valence, and bond disproportionation and superconductivity

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

Strong Superexchange in a d9−δ Nickelate Revealed by Resonant Inelastic X-Ray Scattering

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