Investigation of new polymorphic varieties of boron nitride with diamond-like structures
D.S. Ryashentsev, E.A. Belenkov
Chelyabinsk State University
Abstract: The article presents a theoretical study of new polymorphic varieties of boron nitride with diamond-like structures. As a result of calculations by the density functional theory method in the gradient approximation, the possibility of stable existence of four new structural varieties of boron nitride: BN - LA4, BN - LA5, BN - LA6, and BN - LA7 was established. The sublimation energy of new BN phases varies in the range from 16,85 to 17,84 eV/(BN), the band gap is from 4,34 to 6,07 eV. The bulk density of polymorphs varies from 3,020 to 3,452 g/cm3.
Keywords: boron nitride, diamond-like phases, ab initio calculations, crystal structure, electronic properties, polymorphism
- Dmitry S. Ryashentsev – postgraduate student of Solid State Chemistry Department Chelyabinsk State University
- Evgeny A. Belenkov – Dr. Sc., Full Professor of Condensed Matter Physics Department Chelyabinsk State University
Ryashentsev, D.S. Investigation of new polymorphic varieties of boron nitride with diamond-like structures / D.S. Ryashentsev, E.A. Belenkov // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. – Tver: TSU, 2020. — I. 12. — P. 493-503. DOI: 10.26456/pcascnn/2020.12.493. (In Russian).
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