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Lookup NU author(s): Dr Jose Coutinho, Richard Jones, Professor Patrick Briddon
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Ab initio density-functional calculations using Gaussian orbitals are carried out on large Si and Ge supercells containing oxygen defects. The formation energies, local vibrational modes, and diffusion or reorientation energies of O-i, O-2i, VO, VOH, and VO2 are investigated. The piezospectroscopic tensors for O-i, VO, and VO2 are also evaluated. The vibrational modes of O-i in Si are consistent with the view that the defect has effective D-3d symmetry at low hydrostatic pressures but adopts a buckled structure for large pressures. The anomalous temperature dependence of the modes of O-2i is attributed to an increased buckling of Si-O-Si when the lattice contracts. The diffusion energy bf the dimer is around 0.8 eV lower than that of O-i in Si and 0.6 eV in Ge. The dimer is stable against VO or VO2 formation and the latter defect has modes close to the reported 894-cm(-1) band. The reorientation energies for O and H in VO and VOH defects are found to be a few tenths of an eV and are greater when the defect has trapped an electron.
Author(s): Coutinho J, Jones R, Briddon PR, Oberg S
Publication type: Article
Publication status: Published
Journal: Physical Review B
Year: 2000
Volume: 62
Issue: 16
Pages: 10824-10840
ISSN (print): 1098-0121
ISSN (electronic): 1550-235X
Publisher: American Physical Society
URL: .htttp://dx.doi.org/10.1103/PhysRevB.62.10824
DOI: 10.1103/PhysRevB.62.10824
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