Stability of ferromagnetic phase in Fe-doped AlH3

被引：4
|
作者：
Nisar, J. [1 ]
Scheicher, R. H. [1 ]
Peng, X. [1 ]
Ahuja, R. [1 ,2 ]
机构：
[1] Uppsala Univ, Dept Phys & Mat Sci, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden
[2] Royal Inst Technol KTH, Dept Mat & Engn, S-10044 Stockholm, Sweden
来源：
EPL | 2009年 / 85卷 / 06期
关键词：
TEMPERATURE; HYDROGEN; ALUMINUM;
D O I：
10.1209/0295-5075/85/67006
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
We have carried out a systematic theoretical investigation of Fe-doped AlH3 to study its magnetic properties and to assess the stability of the ferromagnetic phase in this material. All calculations were performed using the projector augmented-wave method and generalized-gradient approximation (GGA) as well as GGA+U. The magnetic moment is found to be constant at 1.1 mu(B) per Fe-atom in the ferromagnetic configuration for distances between adjacent Fe atoms varying from 3.25 angstrom to 7.41 angstrom. We conclude that the ferromagnetic phase in Fe-doped AlH3 is stable both for near and far configurations of Fe. The stability of the ferromagnetic phase is due to the holes created by Fe-doping and the larger level splitting of the interacting gap states within the ferromagnetic phase. Copyright (C) EPLA, 2009
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页数：4
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