Comment on "Physical and electronic structure and magnetism of Mn2NiGa:: Experiment and density-functional theory calculations"

被引:77
作者
Barman, S. R. [1 ]
Chakrabarti, Aparna [2 ]
机构
[1] UGC DAE Consortium Sci Res, Indore 452001, Madhya Pradesh, India
[2] Raja Ramanna Ctr Adv Technol, Indore 452013, India
来源
PHYSICAL REVIEW B | 2008年 / 77卷 / 17期
关键词
D O I
10.1103/PhysRevB.77.176401
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Recently, Liu et al. [Phys. Rev. B 74, 054435 (2006)] published the electronic structure of Mn(2)NiGa by using ab initio spin-polarized density functional theory. In the martensitic phase, they report a large decrease in Mn and Ni local magnetic moments to almost zero and a large increase in the density of states at the Fermi level. By total energy minimization, considering various possible starting Mn moment configurations, we show that the above mentioned results do not correspond to the minimum total energy solution. Our results are in agreement with the experimentally observed decrease in magnetization in the martensitic phase and the photoemission valence band spectrum, whereas the results of Liu et al. are in disagreement.
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页数:5
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