Theory of Orbital Magnetization in Solids
Theory of Orbital Magnetization in Solids
复制标题
DOI：
10.1142/s0217979211058912
复制
发表时间：
2011-04
影响因子：
1.7
通讯作者：
T. Thonhauser
中科院分区：
文献类型：
--
作者：
T. Thonhauser
在这篇评论文章中，我们调查了相对较新的固体轨道磁化理论-通常被称为“现代轨道磁化理论”-及其应用。令人惊讶的是，虽然在有限系统（如原子和分子）中轨道磁化的计算是直接的，但在扩展系统或固体中，由于位置算子在这种情况下定义不清，因此长期以来一直无法计算。克服这个问题的方法，首先在2005年开发，在本次审查的第一部分，我们提出的主要思想达到从Wannier函数的方法，半经典和有限温度形式主义。在第二部分中，我们描述了计算轨道磁化强度的实际方面，如采取k-空间导数，赝势的形式主义，一个单一的k点推导，Wannier插值方案，和DFT的具体方面。然后，我们显示最近的计算结果，铁，钴和镍。在本文的最后一部分，我们重点介绍了轨道磁化的直接应用。特别是，我们将审查如何属性，如核磁共振屏蔽张量和电子顺磁共振g张量可以优雅地计算在轨道磁化的导数。
In this review article, we survey the relatively new theory of orbital magnetization in solids — often referred to as the "modern theory of orbital magnetization" — and its applications. Surprisingly, while the calculation of the orbital magnetization in finite systems such as atoms and molecules is straight forward, in extended systems or solids it has long eluded calculations owing to the fact that the position operator is ill-defined in such a context. Approaches that overcome this problem were first developed in 2005 and in the first part of this review we present the main ideas reaching from a Wannier function approach to semi-classical and finite-temperature formalisms. In the second part, we describe practical aspects of calculating the orbital magnetization, such as taking k-space derivatives, a formalism for pseudopotentials, a single k-point derivation, a Wannier interpolation scheme, and DFT specific aspects. We then show results of recent calculations on Fe, Co, and Ni. In the last part of this review, we focus on direct applications of the orbital magnetization. In particular, we will review how properties such as the nuclear magnetic resonance shielding tensor and the electron paramagnetic resonance g-tensor can be elegantly calculated in terms of a derivative of the orbital magnetization.