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arXiv 1002.0300cond-mat.mes-hallcond-mat.mtrl-sci
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轨道磁电响应理论

Theory of orbital magnetoelectric response

Andrei Malashevich, Ivo Souza, Sinisa Coh, David Vanderbilt

摘要:

将最近发展起来的体轨道磁化理论推广到有限电场中,并利用它计算了周期性绝缘体的轨道磁电响应。在独立粒子框架下,我们发现有限场轨道磁化强度可以表示为三个规范不变贡献的和,其中一个在零场没有对应的贡献。额外的贡献与电场共线并且明确地依赖于该电场。轨道磁化的表达式是适合于第一原理的实现,允许计算的磁电响应系数的数值微分。或者,微扰理论技术可以使用,并为此目的,我们推导出一个表达式直接为线性磁电张量采取第一场导数解析。两种类型的条款获得。一个是“Chern-Simons”项,它只依赖于未扰动的占据轨道,并且是纯各向同性的。另一个是“久保”项,涉及轨道的一阶变化,并对响应作出各向同性和各向异性的贡献。在普通的磁电绝缘体中,这两个术语通常都存在,而在强Z2拓扑绝缘体中,只允许前一种类型,并且是量子化的。为了验证理论,我们计算了周期性边界条件下的线性磁电耦合的3-D紧束缚模型的一个普通的磁电绝缘体,使用有限场和微扰理论表达式。结果与有界样本的计算结果非常吻合。

英文摘要:

We extend the recently-developed theory of bulk orbital magnetization to finite electric fields, and use it to calculate the orbital magnetoelectric response of periodic insulators. Working in the independent-particle framework, we find that the finite-field orbital magnetization can be written as a sum of three gauge-invariant contributions, one of which has no counterpart at zero field. The extra contribution is collinear with and explicitly dependent on the electric field. The expression for the orbital magnetization is suitable for first-principles implementations, allowing to calculate the magnetoelectric response coefficients by numerical differentiation. Alternatively, perturbation-theory techniques may be used, and for that purpose we derive an expression directly for the linear magnetoelectric tensor by taking the first field-derivative analytically. Two types of terms are obtained. One, the `Chern-Simons' term, depends only on the unperturbed occupied orbitals and is purely isotropic. The other, `Kubo' term, involves the first-order change in the orbitals and gives isotropic as well as anisotropic contributions to the response. In ordinary magnetoelectric insulators both terms are generally present, while in strong Z2 topological insulators only the former type is allowed, and is quantized. In order to validate the theory we have calculated under periodic boundary conditions the linear magnetoelectric coupling for a 3-D tight-binding model of an ordinary magnetoelectric insulator, using both the finite-field and perturbation-theory expressions. The results are in excellent agreement with calculations on bounded samples.

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