论文标题

交换相互作用和磁力定理

Exchange interactions and magnetic force theorem

论文作者

Solovyev, I. V.

论文摘要

我们严格重新检查了原子间交流的问题,该问题描述了某些平衡状态附近的无限旋转引起的总能量变化。对于小变化,这种相互作用可以始终与响应函数有关。但是,这种关系的形式可以取决于其他近似值。特别是,常用的磁力定理(MFT)规定了交换相互作用与响应函数之间的线性关系,而确切的理论要求这种依赖性是逆的。我们探讨了这些材料类别的定义中这些差异的起源和后果:铁磁Ni,抗铁磁NIO,半金属CRO2,MultyForreic Homno3和分层的磁铁CRCL3和CRI3。尽管在大多数情况下,MFT产生相当合理的结果,并且可以在长波长和强耦合极限中进行严格的合理性,但确切的表述似乎更加一致,尤其是在处理两个重要问题时,通常在交换互动理论中出现,这些问题在交换互动理论中出现:(i)配体状态的治疗方法,以及(ii)适当的变量,以供infinitient of Infinite for Infinities for Infinities for Infinitiens。可以通过使用补充交换相互作用的确切表达的绝热旋转动力学思想来有效解决这两个问题。特别是,我们提出了一个简单的“下折”程序,以通过将其效应转移到局部旋转之间的相互作用参数中,以消除配体旋转。此外,我们认为,旋转力矩的旋转更适合描述低能激发,而整个磁化矩阵的旋转会导致自旋系统中的扰动。

We critically reexamine the problem of interatomic exchange interactions, which describe the total energy change caused by infinitesimal rotations of spins near some equilibrium state. For the small variations, such interactions can be always related to the response function. However, the form of this relation can depend on additional approximations. Particularly, the commonly used magnetic force theorem (MFT) prescribes the linear relation between the exchange interactions and the response function, while the exact theory requires this dependence to be inverse. We explore the origin and consequences of these differences in the definition for the wide class of materials: ferromagnetic Ni, antiferromagnetic NiO, half-metallic CrO2, multiferroic HoMnO3, and layered magnets CrCl3 and CrI3. While in most of these cases, MFT produces quite reasonable results and can be rigorously justifies in the long wavelength and strong-coupling limits, the exact formulation appears to be more consistent, especially in dealing with two important issues, which typically arise in the theory of exchange interactions: (i) the treatment of the ligand states, and (ii) the choice of the suitable variable for the description of infinitesimal rotations of spins. Both issues can be efficiently resolved by employing the ideas of adiabatic spin dynamics supplemented with the exact expression for the exchange interactions. Particularly, we propose a simple "downfolding" procedure for the elimination of the ligand spins by transferring their effect to the interaction parameters between the localized spins. Furthermore, we argue that the rotations of spin moments are more suitable for the description of low-energy excitations, while the rotations of the whole magnetization matrix cause much stronger perturbation in the system of spins.

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