Optical properties of vacancy related defects in diamond

Abstract

〈110〉 vacancy chains, multi-vacancy clusters and vacancy discs have been modeled using density functional theory within the AIMPRO and DFTB codes. While a connection can be established between the results on vacancy chains and previous EPR experiments, no connection can be made between the point defects and the optical properties of natural type lia brown diamonds. However, a vacancy disc consisting of a {111} double plane of vacancies is stable and possesses an absorption spectrum similar to that found in brown diamonds. © 2005 WILEY-VCH Verlag GmbH & Co. KGaA.