Fully unconstrained noncollinear magnetism within the projector augmented-wave method
Fully unconstrained noncollinear magnetism within the projector augmented-wave method
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DOI：
10.1103/physrevb.62.11556
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发表时间：
2000-11-01
影响因子：
3.7
通讯作者：
Hafner, J
中科院分区：
文献类型：
--
作者：
Hobbs, D;Kresse, G;Hafner, J
固体中的自旋极化计算通常被限制在全局量子化轴上，以简化理论模型及其在自洽代码中的实现。这种近似是合理的，因为许多材料表现出共线磁序。然而，近年来，人们对非共线磁性的兴趣越来越大，其中磁化强度是位置的连续矢量变量。本文基于广义局域自旋密度理论，发展了非共线磁结构的全电子投影增强波（PAW）方法。该方法允许原子和磁性结构同时和自洽地松弛。该算法已在一个强大的软件包内实现，称为VASP（维也纳从头算模拟包），它已成功地用于各种不同的系统，如晶体和非晶半导体，简单的液体，过渡金属。该方法已被用来研究小集群的Fe和Cr，这些集群中的一些显示非共线的磁性安排。
Spin-polarized calculations in solids have generally been confined to a global quantization axis to simplify both the theoretical model and its implementation in self-consistent codes. This approximation is justified as many materials exhibit a collinear magnetic order. However, in recent years much interest has been directed towards noncollinear magnetism in which the magnetization density is a continuous vector variable of position. In this paper we develop the all-electron projector augmented-wave (PAW) method for noncollinear magnetic structures, based on a generalized local-spin-density theory. The method allows both the atomic and magnetic structures to relax simultaneously and self-consistently. The algorithms have been implemented within a powerful package called VASP (Vienna ab initio simulation package), which has been used successfully for a large variety of different systems such as crystalline and amorphous semiconductors, simple liquids, and transition metals. The approach has been used to study small clusters of Fe and Cr; some of these clusters show noncollinear magnetic arrangements.