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...

Full description

Saved in:
Bibliographic Details
Published inphysica status solidi (b) Vol. 254; no. 10; pp. 1700213 - n/a
Main Authors Gordienko, A. B., Gordienko, K. A., Kopytov, A. V.
Format Journal Article
LanguageEnglish
Published 01.10.2017
Subjects
gaussian smearing
Phonon spectra
unfolding methods
Online AccessGet full text

Cover

More Information
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