Paramagnetic properties of Fe-Mn and Fe-V alloys: a DMFT study
Paramagnetic properties of Fe-Mn and Fe-V alloys: a DMFT study
复制标题
Fe-Mn 和 Fe-V 合金的顺磁性：DMFT 研究
DOI：
10.1088/0953-8984/28/34/345601
复制
发表时间：
2016
期刊：
影响因子：
--
通讯作者：
V. Anisimov
中科院分区：
文献类型：
--
作者：
A. Belozerov;V. Anisimov
用两种不同的方法计算了顺磁性体心立方Fe-Mn和Fe-V合金的磁化率。第一种方法采用相干势近似（CPA）结合动力学平均场理论（DMFT）。利用密度泛函理论得到了Wannier函数基中的材料特异性哈密顿量。在第二种方法中，我们构建了模拟二元合金的超晶胞，并使用DMFT对其进行了研究。这两种方法导致与实验数据的定性协议。特别地，居里温度随Mn含量的降低而降低，并且在约10at.% V是用纯铁的居里温度的单位来描述的。与Mn杂质相反，V杂质被发现与Fe原子反铁磁耦合。我们对两带Anderson-Hubbard模型的计算表明，反铁磁耦合是Fe-V合金居里温度浓度依赖性的最大值的原因。
We calculate magnetic susceptibility of paramagnetic bcc Fe-Mn and Fe-V alloys by two different approaches. The first approach employs the coherent potential approximation (CPA) combined with the dynamical mean-field theory (DMFT). The material-specific Hamiltonians in the Wannier function basis are obtained by density functional theory. In the second approach, we construct supercells modeling the binary alloys and study them using DMFT. Both approaches lead to a qualitative agreement with experimental data. In particular, the decrease of Curie temperature with Mn content and a maximum at about 10 at.% V are well described in units of the Curie temperature of pure iron. In contrast to the Mn impurities, the V ones are found to be antiferromagnetically coupled to Fe atoms. Our calculations for the two-band Anderson–Hubbard model indicate that the antiferromagnetic coupling is responsible for a maximum in the concentration dependence of Curie temperature in Fe-V alloys.
影响因子：
2.7
作者：
Anisimov, VI;Poteryaev, AI;Kotliar, G
通讯作者：
Kotliar, G
影响因子：
3.7
作者：
Nakamura, Kazuma;Arita, Ryotaro;Tsuneyuki, Shinji
通讯作者：
Tsuneyuki, Shinji