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Volumn 79, Issue 17, 2009, Pages

Vacancies and interstitials in indium nitride: Vacancy clustering and molecular bondlike formation from first principles

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EID: 66749143654     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.79.174202     Document Type: Article
Times cited : (34)

References (53)
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    • Using the nudged elastic band method and the 96-atom supercell, we obtain a migration barrier (along the c axis) of 3.2 eV for VN in the 1+ charge state, and for VIn in the 3- charge state, we obtained 1.6 eV (also along the c axis). These values can be compared with those of 4.3 and 1.9 eV for VN+ and V Ga 3- in GaN (Ref.). Our smaller values could be related to the larger lattice constant of InN compared to GaN, and hence the atoms have more space to relax as the vacancy diffuses. Following the approach of Ref., a migration energy of 3.2 and 1.6 eV would imply that diffusion due to nitrogen and indium vacancies could occur at temperatures around 1100 and 700 K, respectively.
    • Using the nudged elastic band method and the 96-atom supercell, we obtain a migration barrier (along the c axis) of 3.2 eV for VN in the 1+ charge state, and for VIn in the 3- charge state, we obtained 1.6 eV (also along the c axis). These values can be compared with those of 4.3 and 1.9 eV for VN+ and V Ga 3- in GaN (Ref.). Our smaller values could be related to the larger lattice constant of InN compared to GaN, and hence the atoms have more space to relax as the vacancy diffuses. Following the approach of Ref., a migration energy of 3.2 and 1.6 eV would imply that diffusion due to nitrogen and indium vacancies could occur at temperatures around 1100 and 700 K, respectively.


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