Band structure of overdoped cuprate superconductors: Density functional theory matching experiments-猫眼课题宝

DOI：

10.1103/physrevb.99.224509

发表时间：

2019-03

期刊：

Physical Review B

影响因子：

3.7

通讯作者：

中科院分区：

物理与天体物理2区

文献类型：

作者：

K. Kramer;M. Horio;S. Tsirkin;Y. Sassa;K. Hauser;Christian Matt;D. Sutter;A. Chikina;N. B. M. Schröter;J. Krieger;T. Schmitt;V. Strocov;N. Plumb;Ming Shi;S. Pyon;T. Takayama;H. Takagi;T. Adachi;T. Ohgi;T. Kawamata;Y. Koike;Takeshi Kondo;O. J. Lipscombe;S. M. Hayden;M. Ishikado;H. Eisaki;T. Neupert;Johan Chang

本文对单层铜酸盐的能带结构进行了全面的角度分辨光谱学研究，旨在揭示不同材料间的普遍趋势。五个不同的洞,electron-doped铜酸盐超导体(La欧盟$ _ $ _ {1.59}$ {0.2}$ Sr $ _{0.21} $措_4美元、La $ _ {1.77} $ Sr $ _{0.23} $措_4美元、Bi Pb美元$ _ {1.74}_ {0.38}Sr $ _{1.88}措美元$ _{6 + \三角洲}$,Tl英航美元$ _{2}_{2}措_{6 + \三角洲}美元,美元和公关La美元$ _ {1.15}_ {0.7}Ce $ _{0.15}措美元$ _{4}$)研究了特殊关注的乐队主要d轨道美元的性格。通过光偏振分析，确定了这些材料的$e_g$和$t_{2g}$波段。结果表明，d_{3z^2-r^2}$带能与顶端氧距离d_\ mathm {A}$有明显的相关性。此外，还揭示了$d_{x^2-y^2}$带底与$t_{2g}$带顶的复合依赖关系。直接比较密度泛函理论（DFT）计算采用混合交换相关泛函证明了良好的一致性。因此，我们得出结论，DFT方法可以用于描述过掺杂单层铜酸盐在空穴和电子掺杂侧的全局带结构。

A comprehensive angle resolved photoemission spectroscopy study of the band structure in single layer cuprates is presented with the aim of uncovering universal trends across different materials. Five different hole- and electron-doped cuprate superconductors (La$_{1.59}$Eu$_{0.2}$Sr$_{0.21}$CuO$_4$, La$_{1.77}$Sr$_{0.23}$CuO$_4$, Bi$_{1.74}$Pb$_{0.38}$Sr$_{1.88}$CuO$_{6+\delta}$, Tl$_{2}$Ba$_{2}$CuO$_{6+\delta}$, and Pr$_{1.15}$La$_{0.7}$Ce$_{0.15}$CuO$_{4}$) have been studied with special focus on the bands with predominately $d$-orbital character. Using light polarization analysis, the $e_g$ and $t_{2g}$ bands are identified across these materials. A clear correlation between the $d_{3z^2-r^2}$ band energy and the apical oxygen distance $d_\mathrm{A}$ is demonstrated. Moreover, the compound dependence of the $d_{x^2-y^2}$ band bottom and the $t_{2g}$ band top is revealed. Direct comparison to density functional theory (DFT) calculations employing hybrid exchange-correlation functionals demonstrates excellent agreement. We thus conclude that the DFT methodology can be used to describe the global band structure of overdoped single layer cuprates on both the hole and electron doped side.

Band structure of overdoped cuprate superconductors: Density functional theory matching experiments

文献摘要

相似文献