Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials
Founded at 2009


Investigation of new polymorphic varieties of boron nitride with diamond-like structures

D.S. Ryashentsev, E.A. Belenkov

Chelyabinsk State University

DOI: 10.26456/pcascnn/2020.12.493

Original article

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

Reference:

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).

Full article (in Russian): download PDF file