First-principles combinatorial design of transition temperatures in multicomponent systems: The case of Mn in GaAs
First-principles combinatorial design of transition temperatures in multicomponent systems: The case of Mn in GaAs
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DOI：
10.1103/physrevlett.97.047202
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发表时间：
2006-07-28
影响因子：
8.6
通讯作者：
van Schilfgaarde, M.
中科院分区：
文献类型：
--
作者：
Franceschetti, A.;Dudiy, S. V.;van Schilfgaarde, M.
多组分系统（铁磁、超导或铁电）的转变温度T（C）强烈地依赖于原子排列，但是由于天文学上大量的可能性，很难穷尽所有配置来优化T（C）。在这里，我们通过根据配置变量（“集群扩展”）参数化一组类似于50个输入配置的T（C）来解决这个问题，该配置是根据第一原理计算的。一旦建立，这种展开使我们能够几乎毫不费力地搜索任意构型的转变温度。我们应用这种方法来寻找配置的Mn掺杂剂在GaAs具有最高的铁磁居里温度。我们的一般方法的集群扩展的物理特性开辟了一条道路，设计的基础上探索一个大的空间的配置。
The transition temperature T(C) of multicomponent systems-ferromagnetic, superconducting, or ferroelectric-depends strongly on the atomic arrangement, but an exhaustive search of all configurations for those that optimize T(C) is difficult, due to the astronomically large number of possibilities. Here we address this problem by parametrizing the T(C) of a set of similar to 50 input configurations, calculated from first principles, in terms of configuration variables ("cluster expansion"). Once established, this expansion allows us to search almost effortlessly the transition temperature of arbitrary configurations. We apply this approach to search for the configuration of Mn dopants in GaAs having the highest ferromagnetic Curie temperature. Our general approach of cluster expanding physical properties opens the way to design based on exploring a large space of configurations.