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, which means tha...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2014-10-01
|
| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.4900414 |