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Mg-H and Be-H complexes in c-BN

Lookup NU author(s): Professor Patrick Briddon

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Abstract

Ab initio calculations on hydrogen complexes with Mg and Be impurities in c-BN are reported. We find that both impurities are acceptors and bind H to form passive defects. However, their structures are different. For Be-H, the H atom lies at a puckered bond centre configuration similar to C-H in GaAs, while in Mg-H the H atom lies at an anti-bonding site to an N neighbour of the impurity. The hydrogen related vibrational modes of the two complexes are also reported. © 2001 Elsevier Science B.V. All rights reserved.

Publication metadata

Author(s): Pinho NMC, Torres VB, Jones R, Oberg S, Briddon PR

Publication type: Article

Publication status: Published

Journal: Physica B: Condensed Matter

Year: 2001

Volume: 308-310

Pages: 1027-1030

ISSN (print): 0921-4526

ISSN (electronic): 1873-2135

Publisher: Elsevier B.V.

URL: http://dx.doi.org/10.1016/S0921-4526(01)00905-X

DOI: 10.1016/S0921-4526(01)00905-X

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