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砷化铬的低能带与输运性质

Low energy bands and transport properties of chromium arsenide.

作者信息

Autieri Carmine, Cuono Giuseppe, Forte Filomena, Noce Canio

机构信息

Consiglio Nazionale delle Ricerche CNR-SPIN, UOS L'Aquila, Sede Temporanea di Chieti, I-66100 Chieti, Italy.

出版信息

J Phys Condens Matter. 2017 Jun 7;29(22):224004. doi: 10.1088/1361-648X/aa6b98. Epub 2017 Apr 5.

Abstract

We apply a method that combines the tight-binding approximation and the Löwdin down-folding procedure to evaluate the electronic band structure of the newly discovered pressure-induced superconductor CrAs. By integrating out all low-lying arsenic degrees of freedom, we derive an effective Hamiltonian model describing the Cr d bands near the Fermi level. We calculate and make predictions for the energy spectra, the Fermi surface, the density of states and transport and magnetic properties of this compound. Our results are consistent with local-density approximation calculations and they also show good agreement with available experimental data for resistivity and the Cr magnetic moment.

摘要

我们应用一种结合紧束缚近似和洛丁约化程序的方法来评估新发现的压力诱导超导体CrAs的电子能带结构。通过对所有低能砷自由度进行积分,我们推导出一个有效哈密顿模型,该模型描述了费米能级附近的Cr d带。我们计算并预测了该化合物的能谱、费米面、态密度以及输运和磁性质。我们的结果与局域密度近似计算结果一致,并且与电阻率和Cr磁矩的现有实验数据也显示出良好的一致性。

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