First-principles investigation of the vacancy effect on the electronic properties in M2AlC(M = V and Nb)

doi:10.1063/1.4900414

	First-principles investigation of the vacancy effect on the electronic properties in M2AlC(M = V and Nb)
	Liu Kun 1; Qi Yuan 1; Duan Ji-Zheng 2
刊名	AIP ADVANCES
	2014-10-01
卷号	4
ISSN号	2158-3226
DOI	10.1063/1.4900414
文献子类	Article
英文摘要	First principles calculations have been performed to study the mono-vacancy formation energies and electronic properties of M2AlC (M = V and Nb) compound. The results show that the M mono-vacancy has a maximum formation energy. While the C mono-vacancy has a minimum formation energy, which means that the C mono-vacancy is the energetically most favorable in M2AlC. The d-electrons of M element contribute most to the DOS of M2AlC around the Fermi level, it implies that the conductivity of M2AlC comes from the transition metal M. The M-C bond is stronger than the M-Al bond, which is caused by the strong hybridization energy peak between M and C atom. In addition, the M-C bond is weaken in the presence of the M or C mono-vacancy. The cell volumes are reduced when the mono-vacancy is formed. These results help us to understand the origin of the defect-related properties and phase stability of V2AlC and Nb2AlC under extreme environment. (C) 2014 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.
资助项目	China National Natural Science Foundation[11304324]
WOS关键词	M(N+1)AX(N) PHASES ; V2ALC ; TI3SIC2 ; TI2ALC ; MONOVACANCIES ; HYDROGEN ; CARBIDES ; TI3ALC2
WOS研究方向	Science & Technology - Other Topics ; Materials Science ; Physics
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000344588200038
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/49405]
专题	中国科学院近代物理研究所
通讯作者	Liu Kun
作者单位	1.Long Dong Univ, Coll Math & Stat, Qingyang 745000, Peoples R China 2.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China
推荐引用方式 GB/T 7714	Liu Kun,Qi Yuan,Duan Ji-Zheng. First-principles investigation of the vacancy effect on the electronic properties in M2AlC(M = V and Nb)[J]. AIP ADVANCES,2014,4.
APA	Liu Kun,Qi Yuan,&Duan Ji-Zheng.(2014).First-principles investigation of the vacancy effect on the electronic properties in M2AlC(M = V and Nb).AIP ADVANCES,4.
MLA	Liu Kun,et al."First-principles investigation of the vacancy effect on the electronic properties in M2AlC(M = V and Nb)".AIP ADVANCES 4(2014).