An accurate first-principles treatment of doping-dependent electronic structure of high-temperature cuprate superconductors

Furness, James W.; Zhang, Yubo; Lane, Christopher; Buda, Ioana; Barbiellini, B.; Markiewicz, R. S.; Bansil, Arun; Sun, Jianwei

doi:10.1038/s42005-018-0009-4

Cited by 123 publications

(94 citation statements)

References 55 publications

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“…64 Moreover, a set of calculations were repeated with the strongly constrained and appropriately normed (SCAN) meta-GGA functional, 65 which is a more precise XC scheme obeying the 17 known exact constraints. SCAN typically produces superior results compared to most GGA functionals [66][67][68][69][70][71] including the case of pure graphene, 72 and also our tests on different graphene adatoms 73 support this trend. Moreover, Black-Schaffer 29 has demonstrated that electron correlation effects play an important role in the coupling of magnetic impurity moments in graphene.…”

Section: A Computational Detailssupporting

confidence: 60%

Gate-tunable magnetism of C adatoms on graphene

et al. 2019

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We have performed density functional theory calculations of graphene decorated with carbon adatoms, which bind at the bridge site of a C-C bond. Earlier studies have shown that the C adatoms have magnetic moments and have suggested the possibility of ferromagnetism with high Curie temperature. Here we propose to use a gate voltage to fine tune the magnetic moments from zero to 1 µB while changing the magnetic coupling from antiferromagnetism to ferromagnetism and again to antiferromagnetism. These results are rationalized within the Stoner and RKKY models. When the SCAN meta-GGA correction is used, the magnetic moments for zero gate voltage are reduced and the Stoner band ferromagnetism is slightly weakened in the ferromagnetic region.

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Section: A Computational Detailssupporting

confidence: 60%

Gate-tunable magnetism of C adatoms on graphene

et al. 2019

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“… *The DOS(E F ) values strongly depend on the fine details of parameters used to describe band occupation and convergence algorithms; the system is on the verge of a metal [ 32 ] and being a narrow band gap semiconductor …”

Section: Resultsmentioning

confidence: 99%

High-temperature superconductivity as viewed from the maximum hardness principle

Grochala

Derzsi

2018

J Mol Model

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The Maximum Hardness Principle – and its reformulation by Chattaraj as the Minimum Polarizability Principle – is an immensely useful concept which works in support of a chemical intuition. As we show here, it may also be used to rationalize the scarcity of high-temperature superconductors, which stems – inter alia – from rarity of high-density of state metals in Nature. It is suggested that the high-temperature oxocuprate superconductors as well as their iron analogues – are energetically metastable at T ➔ 0 K and p ➔ 0 atm conditions, and their tendency for disproportionation is hindered only by the substantial rigidity of the crystal lattice, while the phase separation and/or superstructure formation is frequently observed in these systems. This hypothesis is corroborated by hybrid density functional theory theoretical calculations for Na- (thus: hole) or La- (thus: electron) doped CaCu(II)O2 precursor. Non-equilibrium synthetic methods are suggested to be necessary for fabrication of high-temperature superconductors of any sort. Graphical abstractDoped oxocuprate superconductors are shown to be unstable with respect to phase separation (disproportionation) in accordance with the Maximum Hardness Principle; their metastability is mostly due to rigidity of [CuO2] sheets and preparation using high-temperature conditions

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“…In this article, we present a systematic study of the electronic and magnetic structures of both LaNiO 2 and NdNiO 2 using the strongly-constrained-appropriatelynormed (SCAN) density functional [35] with spin-orbit coupling to examine effects of the f -electron physics. The SCAN functional has a proven track record of accurately modeling many correlated materials families including the cuprates [36][37][38][39][40], iridates [41], and ABO 3 materials [42]. In particular, SCAN accurately predicts the f -band splitting in SmB 6 in good accord with experimental values [43].…”

Section: Introductionmentioning

confidence: 99%

f-Electron and Magnetic Ordering Effects in Nickelates LaNiO2 and NdNiO2: Remarkable Role of The Cuprate-Like 3dx2-y2 Band

Sun

Zhang

Singh

et al. 2020

Preprint

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Recent discovery of superconductivity in the doped infinite-layer nickelates has renewed interest in understanding the nature of high-temperature superconductivity more generally. The low-energy electronic structure of the parent compound NdNiO2, the role of electronic correlations in driving superconductivity, and the possible relationship betweeen the cuprates and the nickelates are still open questions. Here, by comparing LaNiO2 and NdNiO2 systematically within a parameter free density functional framework, all-electron first-principles framework, we reveal the role Nd 4f-electrons in shaping the ground state of pristine NdNiO2. Strong similarities are found between the electronic structures of LaNiO2 and NdNiO2, except for the effects of the 4f-electrons. Hybridization between the Nd 4f and Ni 3d orbitals is shown to significantly modify the Fermi surfaces of various magnetic states. In contrast, the competition between the magnetically ordered phases depends mainly on the gaps in the Ni dx2-y2 band, so that the ground state in LaNiO2 and NdNiO2 turns out to be striking similarity to that of the cuprates. The d - p band-splitting is found to be much larger while the intralayer 3d ion-exchange coupling is smaller in the nickelates compared to the cuprates. Our estimated value of the on-site Hubbard U is similar to that in the cuprates, but the value of the Hund's coupling JH is found to be sensitive to the Nd magnetic moment. The exchange coupling J in NdNiO2 is only half as large as in the curpates, which may explain why Tc in the nickelates is half as large as the cuprates.

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An accurate first-principles treatment of doping-dependent electronic structure of high-temperature cuprate superconductors

Cited by 123 publications

References 55 publications

Gate-tunable magnetism of C adatoms on graphene

Gate-tunable magnetism of C adatoms on graphene

High-temperature superconductivity as viewed from the maximum hardness principle

f-Electron and Magnetic Ordering Effects in Nickelates LaNiO2 and NdNiO2: Remarkable Role of The Cuprate-Like 3dx2-y2 Band

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