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Ab initio investigation of a new boron nitride allotrope
Author(s) -
Kuzubov A. A.,
Tikhonova L. V.,
Fedorov A. S.
Publication year - 2014
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201350389
Subject(s) - boron nitride , materials science , density functional theory , diamond , refractive index , ab initio , band gap , nitride , dispersion (optics) , ab initio quantum chemistry methods , carbon fibers , local density approximation , condensed matter physics , computational chemistry , molecular physics , nanotechnology , optoelectronics , chemistry , composite material , composite number , optics , molecule , physics , organic chemistry , layer (electronics)
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; its 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, except 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.