论文标题
在金属，共价键合，二进制二进制C-B lates中，常规的高温超导性
Conventional high-temperature superconductivity in metallic, covalently bonded, binary-guest C-B clathrates
论文作者
论文摘要
受XB3C3（X = SR，LA）化合物的合成的启发，对该家族的成员进行了密度功能理论（DFT）计算，该族的成员最多包含两个不同的金属原子。对具有X = MG，CA，SR，BA的系统的DFT化学压力分析表明，可以对其进行调整以稳定B-C框架的金属阳离子的尺寸是其环境压力压力动态稳定性的关键。在105 pm-3对称XYB6C6二进制二进制化合物（其中X，Y是电体阳性金属原子）上的高通量密度功能理论计算发现22在1个大气处动态稳定，从而扩大了可能合成的相位的数量19（18金属和1个绝缘子）。可以通过更改金属原子的平均氧化状态来调整状态水平和超导临界温度的状态密度，而TC的平均价为+1.5。 KPBB6C6的环境压力为88 K，预计将在所研究的PM-3N XB3C3或PM-3 XY XY B6C6相中具有最高的TC，并且计算可能是使用高压高压技术进行降低的，然后将其散发出来。
Inspired by the synthesis of XB3C3 (X= Sr, La) compounds in the bipartite sodalite clathrate structure, density functional theory (DFT) calculations are performed on members of this family containing up to two different metal atoms. A DFT-chemical pressure analysis on systems with X= Mg, Ca, Sr, Ba reveals that the size of the metal cation, which can be tuned to stabilize the B-C framework, is key for their ambient-pressure dynamic stability. High-throughput density functional theory calculations on 105 Pm-3 symmetry XYB6C6 binary-guest compounds (where X, Y are electropositive metal atoms) find 22 that are dynamically stable at 1 atmosphere, expanding the number of potentially synthesizable phases by 19 (18 metals and 1 insulator). The density of states at the Fermi level and superconducting critical temperature, Tc, can be tuned by changing the average oxidation state of the metal atoms, with Tc being highest for an average valence of +1.5. KPbB6C6, with an ambient-pressure Eliashberg Tc of 88 K, is predicted to possess the highest-Tc among the studied Pm-3n XB3C3 or Pm-3 XY B6C6 phases, and calculations suggest it may be synthesized using high-pressure high-temperature techniques then quenched to ambient conditions.
