Effective Hamiltonian for nickelate oxides 
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Hu, Zhang; Jin, Lipeng; Wang, Shanmin; Xi, Bin; Shi, Xingqiang; Ye, Fei; Mei, Jia-Wei

doi:10.1103/physrevresearch.2.013214

Cited by 112 publications

(72 citation statements)

References 62 publications

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“…X-ray diffraction patterns of the other nickelates can be calculated easily from the structure data shown in the tables. 10…”

Section: Appendix B: Structural Parameters and X-ray Diffraction Pattmentioning

confidence: 99%

“…The recent discovery of superconductivity in the Srdoped nickelate NdNiO 2 [1] offers a new exciting platform for investigating unconventional superconductivity in layered correlated materials, thus prompting active theoretical and experimental studies [2][3][4][5][6][7][8][9][10][11][12][13][14][15][16]. Here, one fascinating avenue to explore is computational materials design of new nickelate superconductors exploiting the layered crystal structure.…”

Section: Introductionmentioning

confidence: 99%

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Materials design of dynamically stable d9 layered nickelates

et al. 2020

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Motivated by the recent discovery of superconductivity in the Sr-doped layered nickelate NdNiO2, we perform a systematic computational materials design of layered nickelates that are dynamically stable and whose electronic structure better mimics the electronic structure of high-Tc cuprates than NdNiO2. While the Ni 3d orbitals are self-doped from the d 9 configuration in NdNiO2 and the Nd-layer states form Fermi pockets, we find more than 10 promising compounds for which the self-doping is almost or even completely suppressed. We derive effective single-band models for those materials and find that they are in the strongly-correlated regime. We also investigate the possibility of palladate analogues of high-Tc cuprates. Once synthesized, these nickelates and palladates will provide a firm ground for studying superconductivity in the Mott-Hubbard regime of the Zaanen-Sawatzky-Allen classification. arXiv:1910.03974v1 [cond-mat.supr-con]

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“…X-ray diffraction patterns of the other nickelates can be calculated easily from the structure data shown in the tables. 10…”

Section: Appendix B: Structural Parameters and X-ray Diffraction Pattmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Materials design of dynamically stable d9 layered nickelates

et al. 2020

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“…A number of groups recently have revisited this question, with the objective of few-band model-building to quantify differences related to superconductivity. [6][7][8][9][10][11][12][13][14][15][16][17][18][19] The popular approach has been to obtain the non-magnetic local density approximation (LDA) band structure of NdNiO 2 with the 4f 3 electrons assigned to a non-magnetic core, then approximate the low energy bands with a minimal local orbital model, add a repulsive local interaction, and * Electronic address: mckwan@korea.ac.kr † Electronic address: wepickett@ucdavis.edu evaluate the consequences, viz. the pairing susceptibility.…”

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confidence: 99%

Role of 4f states in infinite-layer NdNiO2

2020

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Atomic 4f states have been found to be essential players in the physical behavior of lanthanide compounds, at the Fermi level EF as in the proposed topological Kondo insulator SmB6, or further away as in the magnetic superconductor system RNi2B2C (R=rare earth ion) and in Y1−xPrxBa2Cu3O7, where the 4f shell of Pr has a devastating effect on superconductivity. In hole-doped RNiO2, the R=Nd member is found to be superconducting while R=La is not, in spite of the calculated electronic structures being nearly identical. We report first principles results that indicate that the Nd 4f moment affects states at EF in infinite-layer NdNiO2, an effect that will not occur for LaNiO2. Treating 20% hole-doping in the virtual crystal approach indicates that 0.15 holes empty the Γ-centered Nd-derived electron pocket while leaving the other electron pocket unchanged; hence Ni only absorbs 0.05 holes; the La counterpart would behave similarly. However, coupling of 4f states to the electron pockets at EF arises through the Nd intra-atomic 4f − 5d exchange coupling K ≈ 0.5 eV and is ferromagnetic (FM), i.e. anti-Kondo, in sign. This interaction causes spin-disorder broadening of the electron pockets and should be included in models of the normal and superconducting states of Nd0.8Sr0.2NiO2. The Ni moments differ by 0.2µB for FM and antiferromagnetic alignment (the latter are larger), reflecting some itineracy and indicating that Heisenberg coupling of the moments may not provide a quantitative modeling of Ni-Ni exchange coupling.

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“…Where the SCAN values are only recovered when a large Hubbard U of 8 (5) eV for Nd (Ni) is assumed [16]. Moreover, a previous calculation utilizing the SCAN functional [25] surprisingly finds reduced Ni magnetic moment values of 0.76 µ B [25], but these calculations neglect Nd 4f electrons and SOC effects. Lastly, the HSE06 hybrid functional finds stabilized moments of ∼3.03 µ B and ∼0.89 µ B on Nd and Ni sites, respectively, for the FM phase [24] Fig.…”

Section: Resultsmentioning

confidence: 92%

“…In order to address these questions, a variety of theoretical studies have been performed, employing density functional theory (DFT) [14,18,[23][24][25], 'beyond' DFT methods, such as DFT+U [18,26,27], quasiparticle GW [28], dynamical mean-field theory (DMFT) [26,[29][30][31], and model Hamiltonians [15,17,26,32] that have been constructed to understand the low-energy physics.…”

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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Effective Hamiltonian for nickelate oxides Nd1−xSrxNiO2

Cited by 112 publications

References 62 publications

Materials design of dynamically stable d9 layered nickelates

Materials design of dynamically stable d9 layered nickelates

Role of 4f states in infinite-layer NdNiO2

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

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