标题： 铜氧硫化物超导体的引导设计 显示英文标题

标题： Guided design of copper oxysulfide superconductors

摘要： 我们描述了一个设计新型材料的框架，结合了现代第一性原理电子结构工具、材料数据库和能够探索大构型空间的进化算法。 受Antipov提出的化学原理的指导，\emph{等。}，用于设计和合成基于Hg的高温超导体，我们将该框架应用于设计一种新的层状铜氧硫化物， Hg(CaS)$_2$CuO$_2$。 我们使用基于电荷转移能量、轨道分离和单轴应变的理论评估这种氧硫化物中超导性的前景。 显示英文摘要

摘要： We describe a framework for designing novel materials, combining modern first-principles electronic structure tools, materials databases, and evolutionary algorithms capable of exploring large configurational spaces. Guided by the chemical principles introduced by Antipov, \emph{et. al.}, for the design and synthesis of the Hg-based high-temperature superconductors, we apply our framework to design a new layered copper oxysulfide, Hg(CaS)$_2$CuO$_2$. We evaluate the prospects of superconductivity in this oxysulfide using theories based on charge-transfer energies, orbital distillation and uniaxial strain.