Ab Initio and Phenomenological Modeling of the Phonon Spectrum of Superhard cp-BC2N

The phonon spectrum of hypothetical superhard cp-BC2N is calculated based on ab initio method of density functional in the center of the Brillouin zone and interpolated over the entire Brillouin zone using the Keating phenomenological model. The interaction parameters are determined by optimization...

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Bibliographic Details
Published inRussian physics journal Vol. 58; no. 7; pp. 978 - 986
Main Authors Basalaev, Yu. M., Kopytov, A. V., Pavlova, T. Yu, Poplavnoi, A. S.
Format Journal Article
LanguageEnglish
Published New York Springer US 01.11.2015
Subjects
Condensed Matter Physics
Hadrons
Heavy Ions
Lasers
Mathematical and Computational Physics
Nuclear Physics
Optical Devices
Optics
Photonics
Physics
Physics and Astronomy
Theoretical
phenomenological and
models
superhard compounds
chemical bond
phonon spectrum
sublattices
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Summary:The phonon spectrum of hypothetical superhard cp-BC2N is calculated based on ab initio method of density functional in the center of the Brillouin zone and interpolated over the entire Brillouin zone using the Keating phenomenological model. The interaction parameters are determined by optimization of the IR- and Ramanactive frequencies for a phenomenological model by their comparison with the results of ab initio calculations. Numerical values of short-range interaction constants and charges are in agreement with the characteristics of the chemical bond calculated ab initio. These parameters have transparent physical meaning and chemical nature and can further be used for both qualitative estimations of any physical and physico-chemical quantities and quantitative calculations of the phonon spectra of a number of isostructural compounds. The Keating phenomenological model is used to study the genesis of the phonon spectrum from the spectra of sublattices.
ISSN:1064-8887
1573-9228
DOI:10.1007/s11182-015-0598-2