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

引用

页数：4

共 26 条

[1] BAND THEORY AND MOTT INSULATORS - HUBBARD-U INSTEAD OF STONER-I [J].

ANISIMOV, VI ;

ZAANEN, J ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1991, 44 (03) :943-954

[2] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[3] Metal hydrides for vehicular applications: The state of the art [J].

Chandra, D ;

Reilly, JJ ;

Chellappa, R .

JOM, 2006, 58 (02) :26-32

[4] Linear response approach to the calculation of the effective interaction parameters in the LDA+U method [J].

Cococcioni, M ;

de Gironcoli, S .

PHYSICAL REVIEW B, 2005, 71 (03)

[5] Phenomenological band structure model of magnetic coupling in semiconductors [J].

Dalpian, Gustavo M. ;

Wei, Su-Huai ;

Gong, X. G. ;

da Silva, Antonio J. R. ;

Fazzio, A. .

SOLID STATE COMMUNICATIONS, 2006, 138 (07) :353-358

[6] Pressure-induced hydrogen-dominant metallic state in aluminum hydride [J].

Goncharenko, Igor ;

Eremets, M. I. ;

Hanfland, M. ;

Tse, J. S. ;

Amboage, M. ;

Yao, Y. ;

Trojan, I. A. .

PHYSICAL REVIEW LETTERS, 2008, 100 (04)

[7] Magnetic interactions in transition-metal-doped ZnO:: An ab initio study [J].

Gopal, Priya ;

Spaldin, Nicola A. .

PHYSICAL REVIEW B, 2006, 74 (09)

[8] Pressure-induced structural and electronic changes in α-AlH3 [J].

Graetz, J. ;

Chaudhuri, S. ;

Lee, Y. ;

Vogt, T. ;

Muckerman, J. T. ;

Reilly, J. J. .

PHYSICAL REVIEW B, 2006, 74 (21)

[9] Ferromagnetism in Cu-doped ZnO from first-principles theory [J].

Huang, L. M. ;

Rosa, A. L. ;

Ahuja, R. .

PHYSICAL REVIEW B, 2006, 74 (07)

[10] Curie temperature trends in (III,Mn)V ferromagnetic semiconductors -: art. no. 012402 [J].

Jungwirth, T ;

König, J ;

Sinova, J ;

Kucera, J ;

MacDonald, AH .

PHYSICAL REVIEW B, 2002, 66 (01) :124021-124024

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