Exchange interactions and sensitivity of the Ni two-hole spin state to Hund's coupling in doped NdNiO2
Exchange interactions and sensitivity of the Ni two-hole spin state to Hund's coupling in doped NdNiO2
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DOI：
10.1103/physrevb.103.075123
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发表时间：
2021-02
影响因子：
3.7
通讯作者：
X. Wan;V. Ivanov;G. Resta;I. Leonov;S. Savrasov
中科院分区：
文献类型：
--
作者：
X. Wan;V. Ivanov;G. Resta;I. Leonov;S. Savrasov
The discovery of superconductivity in Nd${}_{1\ensuremath{-}x}$Sr${}_{x}$NiO${}_{2}$ has resulted in a flurry of experimental and theoretical work to understand the nature of nickelate superconductivity as compared to that of the cuprates and pnictides. Here, the authors use a combination of LDA+U and linear-response methods to study the magnetic exchange interactions in Nd${}_{1\ensuremath{-}x}$Sr${}_{x}$NiO${}_{2}$. The analysis reveals an underlying Mott insulating state comprised of Ni-3${d}_{{x}^{2}\ensuremath{-}{y}^{2}}$/Ni-3${d}_{{z}^{2}\ensuremath{-}{r}^{2}}$ orbitals with either an $S$=0 or $S$=1 two-hole ground state depending on the precise value of intra-atomic Hund's coupling.
The discovery of superconductivity in Nd${}_{1\ensuremath{-}x}$Sr${}_{x}$NiO${}_{2}$ has resulted in a flurry of experimental and theoretical work to understand the nature of nickelate superconductivity as compared to that of the cuprates and pnictides. Here, the authors use a combination of LDA+U and linear-response methods to study the magnetic exchange interactions in Nd${}_{1\ensuremath{-}x}$Sr${}_{x}$NiO${}_{2}$. The analysis reveals an underlying Mott insulating state comprised of Ni-3${d}_{{x}^{2}\ensuremath{-}{y}^{2}}$/Ni-3${d}_{{z}^{2}\ensuremath{-}{r}^{2}}$ orbitals with either an $S$=0 or $S$=1 two-hole ground state depending on the precise value of intra-atomic Hund's coupling.