Structural properties of hexagonal boron nitride

N. Ooi, V. Rajan, J. Gottlieb, Y. Catherine, James Adams

Research output: Contribution to journalArticle

50 Citations (Scopus)

Abstract

The electronic and structural properties of hexagonal boron nitride (BN) were studied using density functional theory calculations. Three different approximations for the exchange - correlation energy (the local density and two forms of the generalized gradient) - were used to calculate properties such as the bulk modulus, cohesive energy and lattice constants to determine their relative predictive abilities for this system. In general, calculations using the local density approximation produced properties slightly closer to experimental values than calculations with either generalized gradient approximations. Different stackings, or arrangements of one basal plane with respect to another, were examined to determine the equilibrium stacking(s) and it was found that the different stackings have similar cohesive energies and bulk moduli. Energy versus volume curves were calculated for each stacking using two different methods to determine their relative efficacy. Bulk moduli values obtained assuming no pressure dependence were closer to experimental values than those obtained from three common equations of state. Comparisons between the cohesive energies of hexagonal BN and cubic BN show that the cubic phase is more stable. The pressure/volume dependence of the band structure was studied for several different stackings and all showed similar behaviour, specifically a 3-4.5 eV band gap that was nearly independent of pressure in the -500 to +500 kb regime. These calculated results of the pressure/volume dependence of the band structure are the first reports for this system.

Original languageEnglish (US)
Pages (from-to)515-535
Number of pages21
JournalModelling and Simulation in Materials Science and Engineering
Volume14
Issue number3
DOIs
StatePublished - Apr 1 2006

Fingerprint

Nitrides
Boron nitride
Stacking
boron nitrides
Hexagon
Structural Properties
Structural properties
Bulk Modulus
bulk modulus
Elastic moduli
Energy
Generalized Gradient
Band structure
Band Structure
Cubic boron nitride
Local density approximation
Approximation
approximation
energy
gradients

ASJC Scopus subject areas

  • Materials Science(all)
  • Physics and Astronomy (miscellaneous)
  • Modeling and Simulation

Cite this

Structural properties of hexagonal boron nitride. / Ooi, N.; Rajan, V.; Gottlieb, J.; Catherine, Y.; Adams, James.

In: Modelling and Simulation in Materials Science and Engineering, Vol. 14, No. 3, 01.04.2006, p. 515-535.

Research output: Contribution to journalArticle

Ooi, N. ; Rajan, V. ; Gottlieb, J. ; Catherine, Y. ; Adams, James. / Structural properties of hexagonal boron nitride. In: Modelling and Simulation in Materials Science and Engineering. 2006 ; Vol. 14, No. 3. pp. 515-535.
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