论文标题
从头开始描述bi $ _2 $ sr $ _2 $ cacu $ _2 $ o $ _ {8+δ} $电子结构
Ab initio description of the Bi$_2$Sr$_2$CaCu$_2$O$_{8+δ}$ electronic structure
论文作者
论文摘要
基于BI基的铜层超导体是基础研究和应用的重要材料。与其他铜矿一样，BI化合物中的超导阶段位于抗铁磁阶段。我们的密度功能理论计算基于强烈约束和明确的（扫描）交换相关性在BI $ _2 $ _2 $ _2 $ _2 $ _2 $ _2 $ _2 $ _2 $ _2 $ _ {8+Δ} $中揭示了磁性力矩的持久性在铜离子上的持久性，从而在铜离子浓度范围内呈量较高的相位，以范围范围范围内构成范围。我们还发现在浓度掺杂的化合物中存在铁磁溶液，这有望抑制超导性。
Bi-based cuprate superconductors are important materials for both fundamental research and applications. As in other cuprates, the superconducting phase in the Bi compounds lies close to an antiferromagnetic phase. Our density functional theory calculations based on the strongly-constrained-and-appropriately-normed (SCAN) exchange correlation functional in Bi$_2$Sr$_2$CaCu$_2$O$_{8+δ}$ reveal the persistence of magnetic moments on the copper ions for oxygen concentrations ranging from the pristine phase to the optimally hole-doped compound. We also find the existence of ferrimagnetic solutions in the heavily doped compounds, which are expected to suppress superconductivity.
