We present our ab initio calculation of linear optical properties in cubic (c-BN) and layered hexagonal BN (h-BN). Our results show a reasonable agreement with existent theoretical results and with measured data for the imaginary part of the dielectric function in the case of h-BN, while for c-BN discrepancies arise between theory and experiment. We discuss the possible reasons of this mismatch. (C) 2001 Elsevier Science B.V. All rights reserved.
Ab initio optical properties of BN in the cubic and in the layered hexagonal phase / G. Satta, G. Cappellini, M. Palummo, G. Onida. - In: COMPUTATIONAL MATERIALS SCIENCE. - ISSN 0927-0256. - 22:1-2(2001), pp. 78-80.
Ab initio optical properties of BN in the cubic and in the layered hexagonal phase
G. OnidaUltimo
2001
Abstract
We present our ab initio calculation of linear optical properties in cubic (c-BN) and layered hexagonal BN (h-BN). Our results show a reasonable agreement with existent theoretical results and with measured data for the imaginary part of the dielectric function in the case of h-BN, while for c-BN discrepancies arise between theory and experiment. We discuss the possible reasons of this mismatch. (C) 2001 Elsevier Science B.V. All rights reserved.
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