Ab initio investigation of a new boron nitride allotrope

Описание

Тип публикации: статья из журнала

Год издания: 2014

Идентификатор DOI: 10.1002/pssb.201350389

Ключевые слова: boron nitride, computational materials science, density functional theory, elastic properties, superhard materials

Аннотация: A new allotropic superhard and superdense structure of sp3-bonded boron nitride (hP3-BN) is proposed. Geometric electronic, elastic, and optical properties of the structure are investigated by density functional theory generalized gradient approximation (DFT-GGA) calculations. It is shown that the structure is an insulator with a bПоказать полностьюand gap of 5.06 eV; is density is 5.03% higher than that of cubic boron nitride (c-BN) and its bulk modulus is 2.25% higher than that of c BN. The calculated hP3-BN refractive index in the range 200-800 nm is significantly higher than the indexes of diamond and all known carbon allotropes, expect for the analogous carbon h-P3 structure, and it has a large optical dispersion. In the range above 800 nm the refractive index changes from 2.60 to 2.35. (C) WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

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Издание

Журнал: PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Выпуск журнала: Vol. 251, Is. 6

Номера страниц: 1282-1285

ISSN журнала: 03701972

Место издания: WEINHEIM

Издатель: WILEY-V C H VERLAG GMBH

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