Adsorption of Ge nanowire with 3d transition metals A density-functional theory study

被引：7

作者：

Pang, Qing ^{[1
]}

Zhang, Yan ^{[2
]}

Zhang, Jian-Min ^{[1
]}

Xu, Ke-Wei ^{[3
]}

机构：

[1] Shaanxi Normal Univ, Coll Phys & Informat Technol, Xian 710062, Shaanxi, Peoples R China

[2] Ecole Cent Paris, Lab SPMS, CNRS, UMR 8580, F-92295 Chatenay Malabry, France

[3] Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Shaanxi, Peoples R China

来源：

MATERIALS CHEMISTRY AND PHYSICS | 2010年 / 124卷 / 2-3期

基金：

中国国家自然科学基金;

关键词：

Density functional theory calculations; Adsorption; Ge nanowire; Transition metals; TOTAL-ENERGY CALCULATIONS; EFFICIENCY;

D O I：

10.1016/j.matchemphys.2010.08.043

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Using density-functional theory calculations we investigate the energetic electronic and magnetic properties of 3d transition metals adsorption on hydrogen-passivated germanium nanowire along [0 01] direction It is found that most of the adatoms prefer to bind on the HH site while the Sc adatom prefers to the Top site The atoms of good conducting metals such as Cu and Zn form weak bonding with the wire however those such as Ti V Fe Co and Ni have relative larger binding energies In addition various types of wires can be obtained depending on the adatom species including nonmagnetic metals (Sc or Cu adsorption) and semiconductors (Ni or Zn adsorption) weak-ferromagnetic metals (Ti or V adsorption) ferromagnetic semiconductor (Cr adsorption) and more interesting the ferromagnetic half-metals (Mn Fe or Co adsorption) with 100% spin-polarization at the Fermi level These ferromagnetic wires should have potential applications in the fields of quasi-one-dimensional spintronics devices Detail analysis of the density of states indicates that the ferromagnetism originates mainly from spin-split of the TM-3d states Furthermore the effect of on-site Coulomb interaction on the stability of the three ferromagnetic half-metallic wires is also examined and It is found that the half-metallic ground state of Mn- or Co-adsorbed wire is more robust than that of Fe-adsorbed wire (C) 2010 Elsevier B V All rights reserved

引用

页码：1113 / 1120

页数：8

共 29 条

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

CHADI, DJ .

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

[22]

Moore C.E., 1971, Atomic energy levels

[23] Electronic structure of semiconductor nanowires [J].

Niquet, YM ;

Lherbier, A ;

Quang, NH ;

Fernández-Serra, MV ;

Blase, X ;

Delerue, C .

PHYSICAL REVIEW B, 2006, 73 (16)

[24] Chemical and magnetic interactions in Mn- and Fe-codoped Ge diluted magnetic semiconductors [J].

Paul, Amitesh ;

Sanyal, Biplab .

PHYSICAL REVIEW B, 2009, 79 (21)

[25] Properties of B and P doped Ge nanowires [J].

Peelaers, H. ;

Partoens, B. ;

Peeters, F. M. .

APPLIED PHYSICS LETTERS, 2007, 90 (26)

[26] Infrared photodetectors in heterostructure nanowires [J].

Pettersson, H ;

Trägårdh, J ;

Persson, AI ;

Landin, L ;

Hessman, D ;

Samuelson, L .

NANO LETTERS, 2006, 6 (02) :229-232

[27] First-principles characterization of ferromagnetic Mn5Ge3 for spintronic applications -: art. no. 235205 [J].

Picozzi, S ;

Continenza, A ;

Freeman, AJ .

PHYSICAL REVIEW B, 2004, 70 (23) :1-10

[28]

WANG D, 2002, ANGEW CHEM INT EDIT, V41, P24

[29] Theoretical investigation of surface roughness scattering in silicon nanowire transistors [J].

Wang, J ;

Polizzi, E ;

Ghosh, A ;

Datta, S ;

Lundstrom, M .

APPLIED PHYSICS LETTERS, 2005, 87 (04)

← 1 2 3 →