哈密顿量(控制论)
物理
厄米矩阵
量子力学
磁晶各向异性
基准集
磁各向异性
磁场
密度泛函理论
经典力学
数学物理
磁化
数学
数学优化
作者
Gabriel Martínez-Carracedo,László Oroszlány,Amador García‐Fuente,Bendegúz Nyári,László Udvardi,L. Szunyogh,Jaime Ferrer
出处
期刊:Physical review
日期:2023-12-18
卷期号:108 (21)
被引量:1
标识
DOI:10.1103/physrevb.108.214418
摘要
We propose a method to determine the magnetic exchange interaction and onsite anisotropy tensors of extended Heisenberg spin models from density functional theory including relativistic effects. The method is based on the Liechtenstein-Katsnelson-Antropov-Gubanov torque formalism, whereby energy variations upon infinitesimal rotations are performed. We assume that the Kohn-Sham Hamiltonian is expanded in a nonorthogonal basis set of pseudoatomic orbitals. We define local operators that are both Hermitian and satisfy relevant sum rules. We demonstrate that in the presence of spin-orbit coupling a correct mapping from the density functional total energy to a spin model that relies on the rotation of the exchange field part of the Hamiltonian can not be accounted for by transforming the full Hamiltonian. We derive a set of sum rules that pose stringent validity tests on any specific calculation. We showcase the flexibility and accuracy of the method by computing the exchange and anisotropy tensors of both well-studied magnetic nanostructures and of recently synthesized two-dimensional magnets. Specifically, we benchmark our approach against the established Korringa-Kohn-Rostoker Green's function method and show that they agree well. Finally, we demonstrate how the application of biaxial strain on the two-dimensional magnet $\mathrm{T}\text{\ensuremath{-}}{\mathrm{CrTe}}_{2}$ can trigger a magnetic phase transition.
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