论文标题
本地浆果阶段对异常大厅和Nernst电导率的第一原理计算
First-principles calculation of anomalous Hall and Nernst conductivity by local Berry phase
论文作者
论文摘要
在这项研究中，我们实施了一种有限差算法，用于计算异常大厅和NERNST电导率。基于评估绝缘系统中浆果曲率的表达[J.物理。 Soc。 JPN。 74 1674（2005）]，我们将方法扩展到金属系统。我们在二维铁磁材料FECL $ _2 $和三维铁磁过渡金属BCC-FE，HCP-CO和FCC-NI中计算了异常的霍尔电导率和Nernst电导率。我们的结果可与先前报道的库博形式或威尼尔表示计算的结果相媲美。为了评估异常的Nernst系数，需要详细的Fermi能量依赖性霍尔电导率。尽管如此，由于$ {\ boldsymbol k} $ - 空间dirac monopole，基于Wannier表示或Kubo-Formula的先前方法具有数值不稳定。目前的方法将基于高通量第一原理筛选开放有效的热电材料设计。
In this study, we implemented a finite-difference algorithm for computing anomalous Hall and Nernst conductivity. Based on the expression to evaluate the Berry curvature in an insulating system [J. Phys. Soc. Jpn. 74 1674(2005)], we extended the methods to a metallic system. We calculated anomalous Hall conductivity and Nernst conductivity in a two-dimensional ferromagnetic material FeCl$_2$ and three-dimensional ferromagnetic transition metals bcc-Fe, hcp-Co, and fcc-Ni. Our results are comparable to previously reported results computed by Kubo-formula or Wannier representation. To evaluate anomalous Nernst coefficients, the detailed Fermi-energy dependence of the anomalous Hall conductivity is required. Nonetheless, previous methods based on Wannier representation or Kubo-formula have numerical instability due to the ${\boldsymbol k}$-space Dirac monopole. The present method will open an efficient thermoelectric material design based on the high-throughput first-principles screening.
