arXivDaily arXiv每日学术速递 周一至周五更新
arXiv 2004.08047cond-mat.supr-con
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铜氧化物超导体的电子和磁性结构对密度泛函近似的敏感性

Sensitivity of the electronic and magnetic structures of cuprate superconductors to density functional approximations

Kanun Pokharel, Christopher Lane, James W. Furness, Ruiqi Zhang, Jinliang Ning, Bernardo Barbiellini, Robert S. Markiewicz, Yubo Zhang, Arun Bansil, Jianwei Sun

摘要:

我们讨论的晶体,电子和磁性结构的$\mathrm{La_{2-x}Sr_{x}CuO_{4}}$(LSCO)的$x=0.0$和$x=0.25$采用13密度泛函近似,代表本地,半本地,和混合交换相关近似内的Perdew-Schmidt层次。元广义梯度近似(元GGA)类泛函被发现在捕捉LSCO,一个典型的高温铜氧化物超导体的关键性能表现良好。与此相反,局域自旋密度近似,GGA,和混合密度泛函未能捕获掺杂下的金属-绝缘体转变。

英文摘要:

We discuss the crystal, electronic, and magnetic structures of $\mathrm{La_{2-x}Sr_{x}CuO_{4}}$ (LSCO) for $x=0.0$ and $x=0.25$ employing 13 density functional approximations, representing the local, semi-local, and hybrid exchange-correlation approximations within the Perdew-Schmidt hierarchy. The meta-generalized gradient approximation (meta-GGA) class of functionals is found to perform well in capturing the key properties of LSCO, a prototypical high-temperature cuprate superconductor. In contrast, the local-spin-density approximation, GGA, and the hybrid density functional fail to capture the metal-insulator transition under doping.

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