First-principles study of structural and magnetic properties for ultrathin Cr films on W(100) and W(110)

被引：0

作者：

Wei, X ^{[1
]}

Jiang, P ^{[1
]}

Che, JG ^{[1
]}

机构：

[1] Fudan Univ, Dept Phys, Surface Phys Lab, Shanghai 200433, Peoples R China

来源：

CHINESE PHYSICS LETTERS | 2005年 / 22卷 / 05期

关键词：

D O I：

暂无

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The stability. atomic structural and magnetic properties of ultrathin Cr films on W(100) and W(110) substrates are studied by using ab-initio total energy calculations. It is demonstrated that the overlayer structures of mono-layer (ML) Cr on W(100) or W(110) substrates are stable against the interdiffusion. Large top-layer downward relaxations are found for both the systems. The relationship between relaxation and magnetic configuration is also analysed. The magnetic ground state is found to be p(1 x 1) ferromagnetic and c(2 x 2) antiferromagnetic with enhanced magnetic moments of 2.47 mu(B) and 2.55 mu(B) for 1 ML Cr on W(100) and W(110) substrates, respectively.

引用

页码：1232 / 1235

页数：4

共 19 条

[1] CONDITION FOR THE EXISTENCE OF A PERMANENT MAGNETIC-MOMENT NEAR TRANSITION-METAL SURFACES [J].

ALLAN, G .

PHYSICAL REVIEW B, 1979, 19 (09) :4774-4779

[2] SURFACE ELECTRONIC-STRUCTURE OF ANTI-FERROMAGNETIC CHROMIUM [J].

ALLAN, G .

SURFACE SCIENCE, 1978, 74 (01) :79-88

[3] ITINERANT ELECTRON SURFACE MAGNETISM [J].

Allan, G. .

SURFACE SCIENCE REPORTS, 1981, 1 (03) :121-155

[4]

BERLOWITZ PJ, 1989, SURF SCI, V209, P345, DOI 10.1016/0039-6028(89)90080-0

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

BLOCHL, PE .

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

[6] Magnetization-direction-dependent local electronic structure probed by scanning tunneling spectroscopy -: art. no. 237205 [J].

Bode, M ;

Heinze, S ;

Kubetzka, A ;

Pietzsch, O ;

Nie, X ;

Bihlmayer, G ;

Blügel, S ;

Wiesendanger, R .

PHYSICAL REVIEW LETTERS, 2002, 89 (23) :1-237205

[7] Structural, electronic, and magnetic properties of thin Mn/Cu(100) films [J].

Eder, M ;

Hafner, J ;

Moroni, EG .

PHYSICAL REVIEW B, 2000, 61 (17) :11492-11505

[8] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186

[9] From ultrasoft pseudopotentials to the projector augmented-wave method [J].

Kresse, G ;

Joubert, D .

PHYSICAL REVIEW B, 1999, 59 (03) :1758-1775

[10] Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (01) :15-50

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