论文标题
AIIDA-KKR插件及其应用于嵌入到拓扑绝缘体中的高通量杂质
The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator
论文作者
论文摘要
超级计算资源的越来越多的可用性将基于计算机的材料科学带入了高通量计算的新时代。最近，Pizzi等。 [comp。垫。科学。 111，218（2016）]引入了AIIDA框架，该框架提供了一种自动计算的方法，同时允许将复杂工作流程的完整出处存储在数据库中。我们介绍了AIIDA-KKR插件的开发，该插件允许基于相对论的全能Korringa-kohn-rostoker绿色函数方法来执行大量的从头开始杂质嵌入计算。通过计算嵌入原型拓扑绝缘子SB2TE3中的数千种杂质的计算，可以证明AIIDA-KKR插件的功能。结果是在JUDIT数据库中收集的，我们用来研究化学趋势以及杂质物理特性的费米水平和层依赖性。这包括研究旋转力矩，杂质形成间隙状态的趋势或对宿主晶体的电荷掺杂的影响。这些特性取决于嵌入到宿主晶体中的杂质的详细电子结构，该结构突出了需要从头算计算以获得准确的预测。
The ever increasing availability of supercomputing resources led computer-based materials science into a new era of high-throughput calculations. Recently, Pizzi et al. [Comp. Mat. Sci. 111, 218 (2016)] introduced the AiiDA framework that provides a way to automate calculations while allowing to store the full provenance of complex workflows in a database. We present the development of the AiiDA-KKR plugin that allows to perform a large number of ab initio impurity embedding calculations based on the relativistic full-potential Korringa-Kohn-Rostoker Green function method. The capabilities of the AiiDA-KKR plugin are demonstrated with the calculation of several thousand impurities embedded into the prototypical topological insulator Sb2Te3. The results are collected in the JuDiT database which we use to investigate chemical trends as well as Fermi level and layer dependence of physical properties of impurities. This includes the study of spin moments, the impurity's tendency to form in-gap states or its effect on the charge doping of the host-crystal. These properties depend on the detailed electronic structure of the impurity embedded into the host crystal which highlights the need for ab initio calculations in order to get accurate predictions.
