Библиографическое описание:Ab initio investigation of a new boron nitride allotrope / A. A. Kuzubov, L. V. Tikhonova, A. S. Fedorov. - Текст : непосредственный // Phys. Status Solidi B-Basic Solid State Phys. - 2014. - Vol. 251, Is. 6. - P. 1282-1285. - Cited Reference Count: 31. - Гранты: We acknowledge support of the Russian Foundation for Basic Research through Grant No. 12-02-00640. Also, we thank the Institute of Computer Modeling (Siberian Division, Russian Academy of Sciences, Krasnoyarsk), the Joint Supercomputer Center of the Russian Academy of Sciences (Moscow), the computer cluster "Chebyshev" of the Moscow State University (Moscow), and the supercomputer of the Institute of Space and Information Technologies of the Siberian Federal University for providing an opportunity to use their computers for performing all calculations. - Финансирующая организация: Russian Foundation for Basic Research [12-02-00640]. - JUN. - ISSN 0370-1972. - ISSN 1521-3951, DOI 10.1002/pssb.201350389.
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 band 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
