Impact of finite temperatures and correlations on the anomalous Hall conductivity from ab initio theory
Impact of finite temperatures and correlations on the anomalous Hall conductivity from ab initio theory
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DOI：
10.1088/1367-2630/15/5/053009
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发表时间：
2013-05
影响因子：
3.3
通讯作者：
D. Ködderitzsch;K. Chadova;J. Minár;H. Ebert
中科院分区：
文献类型：
--
作者：
D. Ködderitzsch;K. Chadova;J. Minár;H. Ebert
到目前为止，在电子输运的第一性原理计算中，有限温度效应几乎只利用费米分布函数来考虑电子温度，而忽略了晶格振动的影响。本文采用完全相对论多重散射Korringa-Kohn-Rostoker格林函数方法中的线性响应Kubo公式，系统地研究了3d过渡金属Fe、Co和Ni的反常霍尔电导(AHC)。结果表明，为了给出过渡金属中AHC的具体材料描述，需要包含关联和热晶格振动。所采用的一般框架将允许对其他横向输运现象进行第一性原理描述，在相同的基础上处理关联、有限温度和无序，为实验提供有价值的见解。
Finite-temperature effects in the first-principles calculations of electronic transport up to now include almost exclusively only electronic temperatures by means of the Fermi-distribution function neglecting the influence of lattice vibrations. Here, employing the linear response Kubo formalism as implemented in a fully relativistic multiple-scattering Korringa–Kohn–Rostoker Green function method a systematic first-principles study of the anomalous Hall conductivity (AHC) of the 3d-transition metals Fe, Co and Ni is presented. It is shown that the inclusion of both correlations and thermal lattice vibrations is needed to give a material-specific description of the AHC in transition metals. The employed general framework will allow a first-principles description of other transverse transport phenomena treating correlations, finite temperatures and disorder on the same footing, giving valuable insights for experiments.