Nitrogen vacancies in InN: Vacancy clustering and metallic bonding from first principles

Physical Review B - Condensed Matter and Materials Physics

Volumn 77, Issue 11, 2008, Pages

  Duan, X M ^a   Stampfl, C ^a  

^a UNIVERSITY OF SYDNEY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 41549147195     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.77.115207     Document Type: Article

References (45)

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41. The lattice constant of bulk In as described in the nlcc approach is smaller than the corresponding value obtained with inclusion of the d states [see, e.g. M. Fuchs, J. L. F. Da Silva, C. Stampfl, J. Neugebauer, and M. Scheffler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.245212 65, 245212 (2002)]. However, for consistency with our treatment of In for InN, we used the same approach in order to maximize error cancellation. We verified that atomic relaxations about a number of defects in InN are consistent with the all-electron approach of the DMOL3 code: For the nitrogen vacancy in the neutral (1+) charge state, all-electron and nlcc approaches yield -1.7% (-0.5%) and -3.2% (-1.8%) changes for the neighboring In atoms, respectively. For clustering of two nitrogen vacancies in the neutral charge states, all-electron and nlcc approaches yield -4.9% and -6.9% changes for the neighboring In atoms, respectively. For the neutral indium vacancy, all-electron and nlcc approaches yield 8.7% and 6.7% changes of the surrounding N atoms, respectively.
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