The structural, electronic and magnetic properties of Gas8-xMnxAs8 clusters

被引：2

作者：

Gu, Gangxu ^{[1
,2
]}

Xiang, Gang ^{[1
,2
]}

Luo, Jia ^{[1
,2
]}

Tang, Zhijie ^{[1
,2
]}

Zhang, Xi ^{[1
,2
]}

机构：

[1] Sichuan Univ, Coll Phys Sci & Technol, Chengdu 610064, Peoples R China

[2] Sichuan Univ, Minist Educ, Key Lab High Energy Density Phys & Technol, Chengdu 610064, Peoples R China

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2015年 / 384卷

基金：

中国国家自然科学基金;

关键词：

Ga-8; xMnxAs8; clusters; The particle swarm optimization code; Fixed spin-moment method; Magnetic properties; SPECTROSCOPY;

D O I：

10.1016/j.jmmm.2015.02.042

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We systematically investigate the ground state magnetic properties of Ga8-xMnxAs8 clusters (x=0, 2, 4, 6, and 8) within the framework of density functional theory (OFT) using a strategy that successively adopts the particle swarm optimization (CALYPSO) code and fixed spin-moment (FSM) method. The results show that for Ga8-xMnxAs8 in the ground states or low-lying isomers, Mn atoms tend to assemble at the core of the clusters and the ferrimagnetic Mn-Mn couplings are identified for Ga8-xMnxAs8 (x=4, 6, and 8), while Ga8As8 and Ga6Mn2As8 are nonmagnetic. The possibility of multiple ground states of Ga8_xMnxAs8 (x=4, 6, and 8) is also demonstrated. The binding energy and LUMO-HOMO gap analysis show that Ga8_xMnxAs8 clusters with large x are more likely synthesized and exhibit stronger chemical reactivity. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：155 / 159

页数：5

共 40 条

[1] PROJECTOR AUGMENTED-WAVE METHOD
BLOCHL, PE
[J]. PHYSICAL REVIEW B, 1994, 50 (24): : 17953 - 17979
[2] PHOTOFRAGMENTATION OF MASS-RESOLVED SI-2-12(+) CLUSTERS
BLOOMFIELD, LA
FREEMAN, RR
BROWN, WL
[J]. PHYSICAL REVIEW LETTERS, 1985, 54 (20) : 2246 - 2249
[3] Enhancing the Curie Temperature of Ferromagnetic Semiconductor (Ga,Mn)As to 200 K via Nanostructure Engineering
Chen, Lin
Yang, Xiang
Yang, Fuhua
Zhao, Jianhua
Misuraca, Jennifer
Xiong, Peng
von Molnar, Stephan
[J]. NANO LETTERS, 2011, 11 (07) : 2584 - 2589
[4] Energetics of self-interstitial clusters in Si
Cowern, NEB
Mannino, G
Stolk, PA
Roozeboom, F
Huizing, HGA
van Berkum, JGM
Cristiano, F
Claverie, A
Jaraíz, M
[J]. PHYSICAL REVIEW LETTERS, 1999, 82 (22) : 4460 - 4463
[5] Structure, bonding, and magnetism of cobalt clusters from first-principles calculations
Datta, S.
Kabir, M.
Ganguly, S.
Sanyal, B.
Saha-Dasgupta, T.
Mookerjee, A.
[J]. PHYSICAL REVIEW B, 2007, 76 (01):
[6] Dobrowolska M, 2012, NAT MATER, V11, P444, DOI [10.1038/NMAT3250, 10.1038/nmat3250]
[7] Secondary magnetic phases in (Ga,Mn)As determined by x-ray magnetic circular dichroism
Edmonds, K. W.
Freeman, A. A.
Farley, N. R. S.
Wang, K. Y.
Campion, R. P.
Gallagher, B. L.
Foxon, C. T.
van der Laan, G.
Arenholz, E.
[J]. JOURNAL OF APPLIED PHYSICS, 2007, 102 (02)
[8] Detection of electrical spin injection by light-emitting diodes in top- and side-emission configurations
Fiederling, R
Grabs, P
Ossau, W
Schmidt, G
Molenkamp, LW
[J]. APPLIED PHYSICS LETTERS, 2003, 82 (13) : 2160 - 2162
[9] The structure and energetics of (GaAS)n, (GaAs)n-, and (GaAs)n+ (n=2-15)
Gutsev, G. L.
Johnson, E.
Mochena, M. D.
Bauschlicher, C. W., Jr.
[J]. JOURNAL OF CHEMICAL PHYSICS, 2008, 128 (14)
[10] Structure and magnetic properties of (GaAs)nMnm and (GaAs)nFem clusters
Gutsev, G. L.
Mochena, M. D.
Bauschlicher, C. W., Jr.
[J]. CHEMICAL PHYSICS LETTERS, 2007, 439 (1-3) : 95 - 101

← 1 2 3 4 →