Unfolding phonon spectra by smearing of vibrational eigenmodes

A method to unfold phonon band structure is proposed which is as simple and general as those used in the electronic structure calculations. It is achieved using continuous Bloch representation of vibrational eigenmodes. The results of lattice dynamics calculations for perfect and defect diamond as w...

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Bibliographic Details
Published in:physica status solidi (b) 2017-10, Vol.254 (10), p.1700213-n/a
Main Authors: Gordienko, A. B., Gordienko, K. A., Kopytov, A. V.
Format: Article
Language:English
Subjects:
gaussian smearing
Phonon spectra
unfolding methods
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Summary:A method to unfold phonon band structure is proposed which is as simple and general as those used in the electronic structure calculations. It is achieved using continuous Bloch representation of vibrational eigenmodes. The results of lattice dynamics calculations for perfect and defect diamond as well as for calcium fluorite demonstrate good accuracy and performance of the approach.
ISSN:0370-1972
1521-3951
DOI:10.1002/pssb.201700213