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Theory of anharmonicity on bond-centered hydrogen oscillators in silicon

Lookup NU author(s): Professor Patrick Briddon


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An anomalous positive shift when the mass of the Si host isotope is increased has been observed recently [Pereira et al., Physica B 340-342 (2003) 697] for the asymmetric stretch frequency of the bond-centered proton in Si (HBC+). On the other hand, the usual downward isotope shift was observed for the analogous bond-centered deuteron (DBC+). Based on phenomenological and ab initio modeling studies, we explain the observed puzzling effect. We introduce a Si-H-Si linear model that accounts well for the observations when anharmonicity, volumetric effects due to the host-isotope mass change, and the coupling of the Si-H-Si unit to the lattice are taken into account. The positive isotope shift for HBC+ results from anharmonic A2u+A1g mode mixing and volumetric effects. © 2005 Elsevier B.V. All rights reserved.

Publication metadata

Author(s): Coutinho J, Torres VJB, Pereira RN, Nielsen BB, Jones R, Briddon PR

Publication type: Conference Proceedings (inc. Abstract)

Publication status: Published

Conference Name: Physica B: Condensed Matter, 23rd International Conference on Defects in Semiconductors

Year of Conference: 2006

Pages: 126-129

ISSN: 0921-4526

Publisher: Elsevier BV


DOI: 10.1016/j.physb.2005.12.033

Library holdings: Search Newcastle University Library for this item

ISBN: 18732135