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: | , , |
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| Format: | Article |
| Language: | English |
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AIP Publishing LLC
2014-10-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.4900414 |
| _version_ | 1819117119160188928 |
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| author | Liu Kun Qi Yuan Duan Ji-Zheng |
| author_facet | Liu Kun Qi Yuan Duan Ji-Zheng |
| author_sort | Liu Kun |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-22T05:27:55Z |
| format | Article |
| id | doaj.art-3a465baf33234bd7aebccbc579cea844 |
| institution | Directory Open Access Journal |
| issn | 2158-3226 |
| language | English |
| last_indexed | 2024-12-22T05:27:55Z |
| publishDate | 2014-10-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj.art-3a465baf33234bd7aebccbc579cea8442022-12-21T18:37:32ZengAIP Publishing LLCAIP Advances2158-32262014-10-01410107137107137-710.1063/1.4900414038410ADVFirst-principles investigation of the vacancy effect on the electronic properties in M2AlC(M = V and Nb)Liu Kun0Qi Yuan1Duan Ji-Zheng2College of Mathematics and Statistics, Long Dong University, QingYang 745000, ChinaCollege of Mathematics and Statistics, Long Dong University, QingYang 745000, ChinaInstitute of Modern physics, Chinese Academy of Sciences, Lanzhou 730000, ChinaFirst 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.http://dx.doi.org/10.1063/1.4900414 |
| spellingShingle | Liu Kun Qi Yuan Duan Ji-Zheng First-principles investigation of the vacancy effect on the electronic properties in M2AlC(M = V and Nb) AIP Advances |
| title | First-principles investigation of the vacancy effect on the electronic properties in M2AlC(M = V and Nb) |
| title_full | First-principles investigation of the vacancy effect on the electronic properties in M2AlC(M = V and Nb) |
| title_fullStr | First-principles investigation of the vacancy effect on the electronic properties in M2AlC(M = V and Nb) |
| title_full_unstemmed | First-principles investigation of the vacancy effect on the electronic properties in M2AlC(M = V and Nb) |
| title_short | First-principles investigation of the vacancy effect on the electronic properties in M2AlC(M = V and Nb) |
| title_sort | first principles investigation of the vacancy effect on the electronic properties in m2alc m v and nb |
| url | http://dx.doi.org/10.1063/1.4900414 |
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