论文标题
库酸酯超导体对密度近似值的电子和磁性结构的敏感性
Sensitivity of the electronic and magnetic structures of cuprate superconductors to density functional approximations
论文作者
论文摘要
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 等级制度。发现元中加会梯度近似（元基格）等级的功能在捕获LSCO的关键特性（一种原型的高温铜层超导体）方面表现良好。相反，局部自旋密度近似，GGA和杂化密度功能性无法捕获掺杂下的金属 - 绝缘体过渡。
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.
