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Local-density-functional calculations of the vacancy-oxygen center in Ge

Lookup NU author(s): Professor Patrick Briddon


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We carry out a comprehensive density-functional study of the vacancy-oxygen (VO) center in germanium using large H-terminated Ge clusters. The importance of a nonlinear core correction to account for the involvement of the 3d electrons in Ge-O bonds is discussed. We calculate the electrical levels and the vibrational modes of VO0, VO-, and VO= finding close agreement with experiment. We also explore the reorientation, migration, and dissociation mechanisms of neutral and negatively charged VO and compare the calculated energy barriers with experimental data. We conclude that the defect is likely to anneal through both mechanisms. © 2007 The American Physical Society.

Publication metadata

Author(s): Carvalho A, Jones R, Coutinho J, Torres VJB, Oberg S, Alsina JMC, Shaw M, Briddon PR

Publication type: Article

Publication status: Published

Journal: Physical Review B

Year: 2007

Volume: 75

Issue: 11

ISSN (print): 1098-0121

ISSN (electronic): 1550-235X

Publisher: American Physical Society


DOI: 10.1103/PhysRevB.75.115206


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