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

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, wh...

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Bibliographic Details
Main Authors: Liu Kun, Qi Yuan, Duan Ji-Zheng
Format: Article
Language:English
Published: AIP Publishing LLC 2014-10-01
Series:AIP Advances
Online Access:http://dx.doi.org/10.1063/1.4900414