Published November 15, 1995
| Version v1
Journal article
Ab initio calculation of phonon spectra for graphite, BN, and BC2N sheets
- 1. Materials Sciences Division, Lawrence Berkeley Laboratory, Berkeley, California 94720 (United States)
- 2. Department of Physics, University of California at Berkeley, Berkeley, California 94720-7300 (United States)
Description
Phonon spectra for graphitic sheets of carbon, BN, and BC2N are computed and studied. The dynamical matrices are constructed from force constants obtained by performing supercell Hellmann-Feynman force calculations within the framework of the local-density approximation. The calculated phonon dispersions of the BC2N sheet are found to be similar to a superposition of those of graphite and BN sheets. Geometrical relations between the calculated phonon modes of the BC2N sheet and those of graphite and BN sheets are discussed
Additional details
Publishing Information
- Journal Title
- Physical Review. B, Condensed Matter
- Journal Volume
- 52
- Journal Issue
- 20
- Journal Page Range
- p. 14971-14975.
- ISSN
- 0163-1829
- CODEN
- PRBMDO
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 27013654
- Subject category
- S36: MATERIALS SCIENCE;
- Descriptors DEI
- BORON NITRIDES; CARBON NITRIDES; DISPERSION RELATIONS; GRAPHITE; PHONONS
- Descriptors DEC
- BORON COMPOUNDS; CARBON; CARBON COMPOUNDS; ELEMENTS; NITRIDES; NITROGEN COMPOUNDS; NONMETALS; PNICTIDES; QUASI PARTICLES