Completely polarized eg orbitals realized in d7−Ni3+ based heterointerface
Completely polarized eg orbitals realized in d7−Ni3+ based heterointerface
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DOI：
10.1103/physrevmaterials.4.124804
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发表时间：
2020-12
影响因子：
3.4
通讯作者：
Ce Ji;Gang Wu;Shuowang Yang;Gang Wu;Xiaoping Yang
中科院分区：
文献类型：
--
作者：
Ce Ji;Gang Wu;Shuowang Yang;Gang Wu;Xiaoping Yang
利用无参数密度泛函近似和最大局域万尼尔函数分析，我们证明了${\ maththrm {Ni}}^{3+}$基异质界面如何在不引入额外电子相关的情况下呈现Ni-${e}_{g}$轨道的完全极化，这对二维受限镍酸盐层的超导性研究非常有启发意义。绝缘层的极化内电场、自发氧八面体畸变和面内拉伸应变可以对Ni-${d}_{{x}^{2}\ensuremath{-}{y}^{2}}$带结构和铜状费米表面的产生进行精细调节。此外，通过现场Hubbard $U$加入电子相关，我们还发现了比最近合成的无限层$\ mathm {Nd}\ mathm {Ni}{\ mathm {O}}_{2}$与空穴掺杂${\ mathm {Ni}}^{1+}$超导更强的反铁磁相关。镍酸盐层中的低能电子和自旋激发类似于高温铜超导体中的低能电子和自旋激发。我们的研究为镍酸盐超导体的制备指明了有希望的方向。
Using parameter-free density functional approximation and maximally localized Wannier functions analysis, we demonstrate how the ${\mathrm{Ni}}^{3+}$-based heterointerface can present a complete orbital polarization of the Ni-${e}_{g}$ orbitals without introducing additional electronic correlation, which is very inspiring for superconductivity research in two-dimensional confined nickelate layers. The polarized internal electric field from the insulating $\mathrm{Dy}\mathrm{Sc}{\mathrm{O}}_{3}$ layer, spontaneous oxygen octahedral distortion, and in-plane tensile strain can fine-tune means for the generation of single occupied Ni-${d}_{{x}^{2}\ensuremath{-}{y}^{2}}$ band structures and cuperate-like Fermi surfaces. Furthermore, by including electronic correlation through on-site Hubbard $U$, we also find a stronger antiferromagnetic correlation than that in the recent synthetic infinite-layer $\mathrm{Nd}\mathrm{Ni}{\mathrm{O}}_{2}$ with hole-doped ${\mathrm{Ni}}^{1+}$ superconductivity. The low-energy electronic and spin excitations in the nickelate layer resemble those of high-temperature cuprate superconductors. Our study sheds light on promising directions for the preparation of nickelate superconductors.