Induced magnetic two-dimensionality by hole doping in the superconducting infinite-layer nickelate ${\mathrm{Nd}}_{1\ensuremath{-}x}{\mathrm{Sr}}_{x}{\mathrm{NiO}}_{2}$

Induced magnetic two-dimensionality by hole doping in the superconducting infinite-layer nickelate ${Nd}_{1 - x} {Sr}_{x} {NiO}_{2}$

Siheon Ryee, Hongkee Yoon, Taek Jung Kim, Min Yong Jeong, and Myung Joon Han

Phys. Rev. B 101, 064513 – Published 24 February 2020; Erratum Phys. Rev. B 105, 059902 (2022)

Abstract

To understand the superconductivity recently discovered in ${Nd}_{0.8} {Sr}_{0.2} {NiO}_{2}$ , we carried out $LDA + DMFT$ (local density approximation plus dynamical mean-field theory) and magnetic force response calculations. The on-site correlation in Ni- $3 d$ orbitals causes notable changes in the electronic structure. The calculated temperature-dependent susceptibility exhibits the Curie-Weiss behavior, indicating the localized character of its moment. From the low-frequency behavior of self-energy, we conclude that the undoped phase of this nickelate is Fermi-liquid-like contrary to cuprates. Interestingly, the estimated correlation strength by means of the inverse of quasiparticle weight is found to increase and then decrease as a function of hole concentration, forming a domelike shape. Another finding is that magnetic interactions in this material become two-dimensional by hole doping. While the undoped ${NdNiO}_{2}$ has the sizable out-of-plane interaction, hole dopings strongly suppress it. This two-dimensionality is maximized at the hole concentration $δ \approx 0.25$ . Further analysis as well as the implications of our findings are presented.

Received 16 September 2019
Revised 9 December 2019
Accepted 30 January 2020

DOI:https://doi.org/10.1103/PhysRevB.101.064513

Physics Subject Headings (PhySH)

Dopants Electronic structure First-principles calculations Impurities in superconductors Magnetic coupling Superconducting phase transition

Cuprates High-temperature superconductors

Band structure methods Density functional theory Methods in superconductivity

Condensed Matter, Materials & Applied Physics

Erratum

Erratum: Induced magnetic two-dimensionality by hole doping in the superconducting infinite-layer nickelate ${Nd}_{1 - x} {Sr}_{x} Ni O_{2}$ [Phys. Rev. B 101, 064513 (2020)]

Siheon Ryee, Hongkee Yoon, Taek Jung Kim, Min Yong Jeong, and Myung Joon Han

Phys. Rev. B 105, 059902 (2022)

Authors & Affiliations

Siheon Ryee , Hongkee Yoon , Taek Jung Kim , Min Yong Jeong, and Myung Joon Han ^*

Department of Physics, KAIST, Daejeon 34141, Republic of Korea

^*mj.han@kaist.ac.kr

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Vol. 101, Iss. 6 — 1 February 2020

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Figure 1
(a) Crystal structure of ${LaNiO}_{2}$ (which is identical with ${NdNiO}_{2}$ if La is replaced by Nd). Gray, red, and purple spheres represent La/Nd, Ni, and O atoms, respectively. The yellow arrows depict the first-neighbor out-of-plane ( $J_{1}^{out}$ ), the first-neighbor in-plane ( $J_{1}^{in}$ ), and the second-neighbor in-plane ( $J_{2}^{in}$ ) magnetic exchange couplings. (b) In the leftmost panel, the calculated band dispersion by LDA is presented in dashed green lines and the $LDA + DMFT$ results are presented by color plot. Dark and bright red regions represent the larger and smaller spectral weights, respectively. The middle and right panel shows the calculated DOS by LDA (middle) and the spectral function by $LDA + DMFT$ (rightmost).
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Figure 2
(a) The temperature-dependent local spin susceptibility $χ_{ω = 0}$ (red) and the inverse susceptibility $χ_{ω = 0}^{- 1}$ (blue). The filled and open symbols represent the results of $U = 9$ and 5 eV, respectively. (b) The calculated mass renormalization factor $Z^{- 1}$ as a function of hole doping $δ$ by $U = 5$ eV (orange) and 9 eV (red). (c) Imaginary part of self-energies at the lowest Matsubara frequency ( $π k_{B} T$ ) as a function of temperature. The results of two $e_{g}$ orbitals are presented in different colors: $d_{z^{2}}$ (blue) and $d_{x^{2} - y^{2}}$ (red). (d) The calculated $Γ / T$ for $d_{z^{2}}$ (blue) and $d_{x^{2} - y^{2}}$ (red). See the main text for more details.
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Figure 3
(a) The calculated $J$ profile as a function of Ni-Ni (or Cu-Cu) interatomic distance for ${LaNiO}_{2}$ (blue open squares), ${NdNiO}_{2}$ (green filled circles; with $U = 8$ eV for $Nd − 4 f$ ), and ${CaCuO}_{2}$ (open triangle; orange). The first, second, and fourth neighbor coupling corresponds to $J_{1}^{out}$ , $J_{1}^{in}$ , and $J_{2}^{in}$ , respectively [see also Fig. 1]. The inset shows that the calculated $J$ in between $Ni − 3 d$ and $Nd − 5 d$ (filled purple circles), and $Ni − 3 d$ and $Nd − 4 f$ (open blue circles) are both negligibly small. The negative and positive sign of $J$ represents the AFM and ferromagnetic couplings, respectively. (b) The calculated $J_{1}^{out}$ and $J_{1}^{in}$ as a function of hole doping $δ$ . For comparison, their absolute values are presented.
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Figure 4
A schematic summary of our calculation results showing the magnetic two-dimensionality and the correlation strength as a function of hole concentration. The orange squares represent the calculated $Δ E$ /Ni (where $Δ E$ is the total energy difference in between the nonmagnetic and the lowest energy AFM order obtained from GGA). Brown circles present the two-dimensionality of the magnetic interaction measured by $J_{1}^{in} / J_{1}^{out}$ . Black squares represent $Z^{- 1}$ whose scale can be seen in Fig. 2. For superconducting region, there is only one point experimentally known [14] at this moment (denoted by $δ_{\exp}$ ).
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Physical Review B

covering condensed matter and materials physics

Induced magnetic two-dimensionality by hole doping in the superconducting infinite-layer nickelate ${Nd}_{1 - x} {Sr}_{x} {NiO}_{2}$

Siheon Ryee, Hongkee Yoon, Taek Jung Kim, Min Yong Jeong, and Myung Joon Han

Phys. Rev. B 101, 064513 – Published 24 February 2020; Erratum Phys. Rev. B 105, 059902 (2022)

Abstract

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Erratum: Induced magnetic two-dimensionality by hole doping in the superconducting infinite-layer nickelate ${Nd}_{1 - x} {Sr}_{x} Ni O_{2}$ [Phys. Rev. B 101, 064513 (2020)]

Siheon Ryee, Hongkee Yoon, Taek Jung Kim, Min Yong Jeong, and Myung Joon Han

Phys. Rev. B 105, 059902 (2022)

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Physical Review B

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Induced magnetic two-dimensionality by hole doping in the superconducting infinite-layer nickelate Nd1−xSrxNiO2

Siheon Ryee, Hongkee Yoon, Taek Jung Kim, Min Yong Jeong, and Myung Joon Han

Phys. Rev. B 101, 064513 – Published 24 February 2020; Erratum Phys. Rev. B 105, 059902 (2022)

Abstract

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Erratum: Induced magnetic two-dimensionality by hole doping in the superconducting infinite-layer nickelate Nd1−xSrxNiO2 [Phys. Rev. B 101, 064513 (2020)]

Siheon Ryee, Hongkee Yoon, Taek Jung Kim, Min Yong Jeong, and Myung Joon Han

Phys. Rev. B 105, 059902 (2022)

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Induced magnetic two-dimensionality by hole doping in the superconducting infinite-layer nickelate ${Nd}_{1 - x} {Sr}_{x} {NiO}_{2}$

Erratum: Induced magnetic two-dimensionality by hole doping in the superconducting infinite-layer nickelate ${Nd}_{1 - x} {Sr}_{x} Ni O_{2}$ [Phys. Rev. B 101, 064513 (2020)]