从电子结构和数据过滤算法预测可能的高温超导体
Possible high-temperature superconductors predicted from electronic structure and data-filtering algorithms
摘要：
我们在这里报告完成的大多数已知的化学计量的无机化合物的电子结构，在国际晶体结构数据库（ICSD）中列出。我们对铜氧化物高温超导体的电子结构、晶体几何结构和化学键进行了详细的比较，计算了六万多个电子结构。基于在正常状态下的电子结构和数据过滤技术的令人信服的相似性，我们提出，高温超导性是可能的电子或空穴掺杂在一个更大的组比以前考虑的材料。已鉴定的材料由一百多种层状化合物组成，其中大多数迄今为止尚未对其超导性能进行测试。特别感兴趣的是以下材料：Ca $_2$（CuBr $_2$ O $_2$）、K $_2$ CoF $_4$、Sr $_2$（MoO $_4$）和Sr $_4$ V $_3$ O $_{10}$，对它们进行了详细讨论。
英文摘要：
We report here the completion of the electronic structure of the majority of the known stoichiometric inorganic compounds, as listed in the International Crystal Structure Data-base (ICSD). We make a detailed comparison of the electronic structure, crystal geometry and chemical bonding of cuprate high temperature superconductors, with the calculated over sixty thousand electronic structures. Based on compelling similarities of the electronic structures in the normal state and a data-filtering technique, we propose that high temperature superconductivity is possible for electron- or hole-doping in a much larger group of materials than previously considered. The indentified materials are composed of over one hundred layered compounds, most which hitherto are untested with respect to their super conducting properties. Of particular interest are the following materials; Ca$_2$(CuBr$_2$O$_2$), K$_2$CoF$_4$, Sr$_2$(MoO$_4$) and Sr$_4$V$_3$O$_{10}$, which are discussed in detail.
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