Half-metallicity at the non-polar surfaces of rock-salt and zinc-blende MgN

被引：9

作者：

Bialek, Beata ^{[1
]}

Lee, Jae Il ^{[1
]}

机构：

[1] Inha Univ, Dept Phys, Inchon 402751, South Korea

来源：

SOLID STATE COMMUNICATIONS | 2010年 / 150卷 / 43-44期

关键词：

Surfaces; Half-metals; Electronic states; First-principles;

D O I：

10.1016/j.ssc.2010.09.009

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We discuss the electronic properties of non-polar surfaces of MgN rock-salt and zinc-blende crystals. We studied the (001) surface of the rock-salt and the (110) surface of the zinc-blende MgN with the use of an ab initio full-electron linearized augmented plane wave method within density functional theory. The structural parameters of the two surfaces were optimized by relaxing the position of the atoms in the unit cells in the force directions. The results of the calculations indicate that both rock-salt MgN (001) and ZB MgN (110) demonstrate half-metallic properties. The zinc-blende MgN (110) surface is electronically more stable as a half-metal than the rock-salt MgN (001) surface. The magnetic properties of the two systems are tailored mainly by the spin-polarization of electrons of N atoms. (C) 2010 Elsevier Ltd. All rights reserved.

引用

页码：2138 / 2141

页数：4

共 9 条

[1] MgN: A possible material for spintronic applications [J].

Droghetti, A. ;

Baadji, N. ;

Sanvito, S. .

PHYSICAL REVIEW B, 2009, 80 (23)

[2] ELECTRONIC-STRUCTURE THEORY OF SURFACE, INTERFACE AND THIN-FILM MAGNETISM [J].

FREEMAN, AJ ;

WU, RQ .

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 1991, 100 (1-3) :497-514

[3] BASIC PRINCIPLES GOVERNING THE SURFACE ATOMIC-STRUCTURE OF ZINC BLENDE SEMICONDUCTORS [J].

LANNOO, M .

MATERIALS SCIENCE AND ENGINEERING B-SOLID STATE MATERIALS FOR ADVANCED TECHNOLOGY, 1993, 22 (01) :1-8

[4] First-principles study on the half-metallicity of zinc-blende CrP(110) surface [J].

Lee, JI ;

Byun, Y ;

Jang, YR .

SURFACE SCIENCE, 2006, 600 (08) :1608-1611

[5] Dynamical and geometrical aspects of NO chemisorption on transition metals: Rh, Pd, and Pt [J].

Mannstadt, W ;

Freeman, AJ .

PHYSICAL REVIEW B, 1997, 55 (19) :13298-13303

[6] Giant tunnelling magnetoresistance at room temperature with MgO (100) tunnel barriers [J].

Parkin, SSP ;

Kaiser, C ;

Panchula, A ;

Rice, PM ;

Hughes, B ;

Samant, M ;

Yang, SH .

NATURE MATERIALS, 2004, 3 (12) :862-867

[7]

Perdew JP, 1997, PHYS REV LETT, V78, P1396, DOI 10.1103/PhysRevLett.77.3865

[8] Ferromagnetism in tetrahedrally coordinated compounds of I/II-V elements:: Ab initio calculations -: art. no. 024404 [J].

Sieberer, M ;

Redinger, J ;

Khmelevskyi, S ;

Mohn, P .

PHYSICAL REVIEW B, 2006, 73 (02)

[9] TOTAL-ENERGY ALL-ELECTRON DENSITY FUNCTIONAL METHOD FOR BULK SOLIDS AND SURFACES [J].

WEINERT, M ;

WIMMER, E ;

FREEMAN, AJ .

PHYSICAL REVIEW B, 1982, 26 (08) :4571-4578

← 1 →