First-principles calculation of the Dzyaloshinskii-Moriya interaction: A Green's function approach
First-principles calculation of the Dzyaloshinskii-Moriya interaction: A Green's function approach
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DOI：
10.1103/physrevb.103.094410
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发表时间：
2021-03-05
影响因子：
3.7
通讯作者：
Kioussis, Nicholas
中科院分区：
文献类型：
--
作者：
Mahfouzi, Farzad;Kioussis, Nicholas
我们提出了一种格林函数方法来计算Dzyaloshinskii-Moriya相互作用(DMIS)，它比最常用的超晶胞方法和广义Bloch方法在计算效率和精度上都要高得多。将该方法应用于(111)Co/Pt双层膜，计算了DMI系数随Co和/或Pt厚度的变化关系。总体而言，计算的DMIS与相应的实验值吻合较好。此外，我们还研究了应变对DMI张量元的影响，发现各向同性Neel DMI可以显著地被正常应变epsilon(Xx)和epsilon(Yy)调制，而对剪切应变epsilon(Xy)相对不敏感。此外，我们还证明了各向异性应变(epsilon(Xx)-epsilon(Yy))和epsilon(Xy)分别导致了各向异性Neel和Bloch型DMIS的出现。
We present a Green's function approach to calculate the Dzyaloshinskii-Moriya interactions (DMIs) from first-principles electronic structure calculations that is computationally more efficient and accurate than the most commonly employed supercell and generalized Bloch-based approaches. The method is applied to the (111) Co/Pt bilayer where the Co and/or Pt thickness dependence of the DMI coefficients is calculated. Overall, the calculated DMIs are in relatively good agreement with the corresponding values reported experimentally. Furthermore, we investigate the effect of strain in the DMI tensor elements and show that the isotropic Neel DMI can be significantly modulated by the normal strains epsilon(xx) and epsilon(yy) and is relatively insensitive to the shear strain epsilon(xy). Moreover, we show that anisotropic strains, (epsilon(xx) - epsilon(yy)) and epsilon(xy), result in the emergence of anisotropic Neel- and Bloch-type DMIs, respectively.