Electronic structure of higher-order Ruddlesden-Popper nickelates
Electronic structure of higher-order Ruddlesden-Popper nickelates
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DOI：
10.1103/physrevb.105.085150
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发表时间：
2022-02
影响因子：
3.7
通讯作者：
Myung-Chul Jung;Jesse Kapeghian;Chase Hanson;B. Pamuk;A. Botana
中科院分区：
文献类型：
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作者：
Myung-Chul Jung;Jesse Kapeghian;Chase Hanson;B. Pamuk;A. Botana
我们使用第一原理计算分析了最近合成的高阶镍酸盐 RuddlesdenPopper 相 Lan+1NinO3n+1 (n = 4− 6) 的电子结构。对于所有材料，我们的结果显示具有 dx2−y2 特征的大孔状费米表面，与最佳空穴掺杂铜酸盐非常相似。对于较高的 n 值，会出现额外的 dz2 轨道特征的非类铜酸盐带。这些方面突出表明，该 Ruddlesden-Popper 系列可以提供一种通过调整镍酸盐维度来改变其电子基态的方法。凭借与铜酸盐的相似点和不同点，这种新材料系列有可能揭示铜基氧化物的物理特性。
We analyze the electronic structure of the recently synthesized higher-order nickelate RuddlesdenPopper phases Lan+1NinO3n+1 (n = 4− 6) using first-principles calculations. For all materials, our results show large holelike Fermi surfaces with dx2−y2 character that closely resemble those of optimally hole-doped cuprates. For higher values of n, extra non-cuprate-like bands of dz2 orbital character appear. These aspects highlight that this Ruddlesden-Popper series can provide a means to modify the electronic ground states of nickelates by tuning their dimensionality. With their similarities and differences to the cuprates, this new family of materials can potentially shed light on the physics of copper-based oxides.