用于高通量从头计算搜索磁热材料的磁弹性耦合描述符
Magnetoelastic coupling descriptor for high-throughput ab initio search of magnetocaloric materials
AI总结：
该研究基于朗道相变理论构建磁弹性耦合描述符，经评估已知磁热材料后，通过高通量从头计算筛选发现Mn₃Ge和Mn₃Sb的L1₂立方相是潜在强磁热材料。
AI中文摘要：
我们采用朗道相变理论设计了一种磁弹性耦合描述符，可识别处于一级相变临界点的磁性材料，这类材料会产生强磁热效应（MCE）。该描述符可通过电子结构计算得到，且需要在顺磁态下进行结构优化，我们采用特殊准随机共线自旋构型对该顺磁态进行建模。我们首先对一组已知磁热材料评估该描述符，确定了MCE由磁弹性耦合驱动的化合物；随后将该描述符应用于磁性L1₂化合物的高通量从头计算筛选，该搜索确定Mn₃Ge和Mn₃Sb的L1₂立方相为具有强磁弹性耦合且潜在具备大磁热响应的材料。
英文摘要：
We use Landau theory of phase transitions to design a magnetoelastic coupling descriptor that can identify magnetic materials on the brink of a first-order transition, where a strong magnetocaloric effect (MCE) can arise. The descriptor can be computed from electronic structure calculations and requires structural optimization in the paramagnetic state, which we model using special quasi-random collinear spin configurations. We first evaluate the descriptor for a set of known magnetocaloric materials and identify compounds in which the MCE is driven by magnetoelastic coupling. We then apply the descriptor in a high-throughput \emph{ab initio} screening of magnetic L1$_2$ compounds. This search identifies the L1$_2$ cubic phases of Mn$_3$Ge and Mn$_3$Sb as materials with strong magnetoelastic coupling and potential for a large magnetocaloric response.
