Structural and electronic properties of NiMnSb Heusler compound and its interface with GaAs

被引：29

作者：

Debernardi, A

Peressi, M

Baldereschi, A

机构：

[1] Ist Nazl Fis Nucl, Natl Simulat Ctr, I-34014 Trieste, Italy

[2] DEMOCRITOS, I-34014 Trieste, Italy

[3] Univ Trieste, Dept Theoret Phys, I-34014 Trieste, Italy

[4] Ecole Polytech Fed Lausanne, Inst Theoret Phys, CH-1015 Lausanne, Switzerland

来源：

MATERIALS SCIENCE & ENGINEERING C-BIOMIMETIC AND SUPRAMOLECULAR SYSTEMS | 2003年 / 23卷 / 6-8期

关键词：

Hensler alloy; interface; pseudopotential; magnetic properties; electronic properties;

D O I：

10.1016/j.msec.2003.09.074

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present first-principles calculations of NiMnSb/GaAs(001) junction within the framework of density functional theory (DFT) by using the plane wave pseudopotential method. After optimization of the atomic positions, we have investigated the main electronic and magnetic properties. We extract the band alignments for the majority and the minority spin channels. We found that the half-metallicity, which characterizes the NiMnSb in its bulk and epitaxial phase, is lost at the junction. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：743 / 746

页数：4

共 17 条

[1] MEAN-VALUE POINT IN BRILLOUIN ZONE [J].

BALDERESCHI, A .

PHYSICAL REVIEW B, 1973, 7 (12) :5212-5215

[2] Effective surface Debye temperature for NiMnSb(100) epitaxial films [J].

Borca, CN ;

Komesu, T ;

Jeong, HK ;

Dowben, PA ;

Ristoiu, D ;

Hordequin, C ;

Pierre, J ;

Nozières, JP .

APPLIED PHYSICS LETTERS, 2000, 77 (01) :88-90

[3] OPTIMIZED EFFECTIVE POTENTIALS FOR SEMICONDUCTORS [J].

BYLANDER, DM ;

KLEINMAN, L .

PHYSICAL REVIEW B, 1995, 52 (20) :14566-14570

[4] SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS [J].

CHADI, DJ .

PHYSICAL REVIEW B, 1977, 16 (04) :1746-1747

[5] SPECIAL POINTS IN BRILLOUIN ZONE [J].

CHADI, DJ ;

COHEN, ML .

PHYSICAL REVIEW B, 1973, 8 (12) :5747-5753

[6] Towards 100% spin-polarized charge-injection: The half-metallic NiMnSb/CdS interface [J].

de Wijs, GA ;

de Groot, RA .

PHYSICAL REVIEW B, 2001, 64 (02)

[7] THE DENSITY FUNCTIONAL FORMALISM, ITS APPLICATIONS AND PROSPECTS [J].

JONES, RO ;

GUNNARSSON, O .

REVIEWS OF MODERN PHYSICS, 1989, 61 (03) :689-746

[8]

Marzari N., 1997, PHYS REV LETT, V79, P3296

[9] HIGH-PRECISION SAMPLING FOR BRILLOUIN-ZONE INTEGRATION IN METALS [J].

METHFESSEL, M ;

PAXTON, AT .

PHYSICAL REVIEW B, 1989, 40 (06) :3616-3621

[10] SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS [J].

CHADI, DJ .

PHYSICAL REVIEW B, 1977, 16 (04) :1746-1747

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