Atomic relaxation around defects in magnetically disordered materials computed by atomic spin constraints within an efficient Lagrange formalism
Atomic relaxation around defects in magnetically disordered materials computed by atomic spin constraints within an efficient Lagrange formalism
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DOI：
10.1103/physrevb.102.144101
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发表时间：
2020-10-09
影响因子：
3.7
通讯作者：
Neugebauer, Joerg
中科院分区：
文献类型：
--
作者：
Hegde, Omkar;Grabowski, Maximilian;Neugebauer, Joerg
在磁性材料中，晶格自由度和磁性自由度是强耦合的。我们提出了一个一致的第一性原理框架来探索关节构型空间。为此，我们从密度泛函理论的投影增广波形式定义原子自旋矩，并通过拉格朗日约束对其进行控制。我们通过实现一种基于自旋空间平均力（SSA弛豫）的弛豫方案，展示了我们在共线顺磁bcc铁中空位形成和迁移的方法。基于这些结果，我们讨论了磁态对空位形成能、迁移势垒和弛豫的影响。
Lattice and magnetic degrees of freedom are strongly coupled in magnetic materials. We propose a consistent first-principles framework to explore the joint configurational space. For this, we define atomic spin moments from the projector augmented-wave formalism of density-functional theory and control them via Lagrangian constraints. We demonstrate our approach for vacancy formation and migration in collinear paramagnetic bcc iron by implementing a relaxation scheme based on spin-space averaged forces (SSA relaxation). Based on these results we discuss the impact of the magnetic state on vacancy formation energies, migration barriers, and relaxations.