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Title: First-principles investigation of the vacancy effect on the electronic properties in M{sub 2}AlC(M = V and Nb)

First principles calculations have been performed to study the mono-vacancy formation energies and electronic properties of M{sub 2}AlC (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 M{sub 2}AlC. The d-electrons of M element contribute most to the DOS of M{sub 2}AlC around the Fermi level, it implies that the conductivity of M{sub 2}AlC 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 V{sub 2}AlC and Nb{sub 2}AlC under extreme environment.
Authors:
;  [1] ;  [2]
  1. College of Mathematics and Statistics, Long Dong University, QingYang 745000 (China)
  2. Institute of Modern physics, Chinese Academy of Sciences, Lanzhou 730000 (China)
Publication Date:
OSTI Identifier:
22299629
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 4; Journal Issue: 10; Other Information: (c) 2014 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; FERMI LEVEL; FORMATION HEAT; PHASE STABILITY; TRANSITION ELEMENTS