第一性原理磁性初始化的简化方法
First Principles Magnetic Initialisation Made Simple
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中文总结 AI 辅助
本文提出一种基于对称性分析和非磁性能带结构的低成本第一性原理磁性初始化方法，能准确预测多种磁性材料的基态并识别非磁性材料。
中文摘要 AI 辅助
第一性原理电子结构计算的一个基本问题是对磁性初始化的需求，这些初始化通常源自实验结果。本文提出了一种新的、计算成本低廉的方法，仅基于对称性分析和非磁性能带结构，即可从第一性原理预测磁性结构。我们证明，这种方法生成的初始化能够成功重现多种磁性材料的已知磁性基态，包括铁磁体BCC Fe、反铁磁体L1$_0$ PtMn以及受抑反铁磁体L1$_2$ IrMn$_3$，同时也能预测非磁性材料保持非磁性。
英文摘要
A fundamental issue with first principles electronic structure calculation is the requirement for magnetic initialisations, which are usually derived from experimental results. In this paper, we present a new and computationally inexpensive method to predict magnetic structures from first principles, based upon symmetry analysis and a non-magnetic band structure only. We demonstrate that this method of creating initialisations successfully reproduces the known magnetic ground state for a wide class of magnetic materials, including ferromagnetic BCC Fe, antiferromagnetic L1$_0$ PtMn, and frustrated antiferromagnetic L1$_2$ IrMn$_3$, while also predicting non-magnetic materials to remain non-magnetic.
发表机构
- School of Physics, Engineering, and Technology, University of York（约克大学物理、工程与技术学院）
- Department of Physics, University of Tampere（坦佩雷大学物理系）
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