论文标题
$ ab $ $ $ initio $高-T_C $超导体的基于农业的氧化物的材料设计
$Ab$ $initio$ material design of Ag-based oxides for high-$T_c$ superconductor
论文作者
论文摘要
我们提出了具有分层钙钛矿结构的银基氧化物，作为表现出强相关电子的有趣特征的候选。这些化合物在Ag D和O P轨道之间表现出独特的共价，其抗抗轨道的较强电子相关类似于类似于氧化物氧化物高温超导体，但共价性和较小的相关强度稍小。我们检查了$ a_2 $ ago $ _2x_2 $，$ a $ = sr and ba，$ x $ = f，i和cl详细介绍。其中，SR $ _2 $ AGO $ _2 $ f $ _2 $具有最大的有效库仑库伯斯排斥力，并显示出与相关金属竞争的抗磁性绝缘基态。它具有与铜氧化物相似和不同的功能，并铺平了一条新路线。讨论了掺杂系统中超导性的可能性。
We propose silver-based oxides with layered perovskite structure as candidates of exhibiting intriguing feature of strongly correlated electrons. The compounds show unique covalence between Ag d and O p orbitals with the strong electron correlation of their antibonding orbital similar to the copper oxide high-temperature superconductors, but stronger covalency and slightly smaller correlation strength. We examine $A_2$AgO$_2X_2$ with $A$ =Sr and Ba and $X$ =F, I and Cl in detail. Among them, Sr$_2$AgO$_2$F$_2$ has the largest effective onsite Coulomb repulsion and shows an antiferromagnetic insulating ground state, which competes with correlated metals. It offers features both similar and distinct from the copper oxides, and paves a new route. The possibility of superconductivity in doped systems is discussed.
