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Theory of boron aggregates in diamond: First-principles calculations

Lookup NU author(s): Dr Jon Goss, Professor Patrick Briddon

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Abstract

It is well known that nitrogen forms aggregates in diamond. However, little is known regarding aggregation of boron, an impurity that can be incorporated in very high concentrations. In this paper we present the results of first-principles calculations regarding the structure and properties of boron-aggregates, and simple complexes with native defects. We find that certain complexes are shallower acceptors than Bs, and that pairs of boron interstitials, suggested as having a role in the recently observed low-temperature superconduction in B-doped diamond, are unstable and do not provide the shallow acceptor states required. © 2006 The American Physical Society.


Publication metadata

Author(s): Goss JP, Briddon PR

Publication type: Article

Publication status: Published

Journal: Physical Review B

Year: 2006

Volume: 73

Issue: 8

ISSN (print): 1098-0121

ISSN (electronic): 1550-235X

Publisher: American Physical Society

URL: http://dx.doi.org/10.1103/PhysRevB.73.085204

DOI: 10.1103/PhysRevB.73.085204

Notes: Article no. 085204 8 pages


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