Premium
Unfolding phonon spectra by smearing of vibrational eigenmodes
Author(s) -
Gordienko A. B.,
Gordienko K. A.,
Kopytov A. V.
Publication year - 2017
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201700213
Subject(s) - phonon , fluorite , diamond , lattice (music) , representation (politics) , simple (philosophy) , statistical physics , spectral line , electronic structure , diamond cubic , condensed matter physics , physics , electronic band structure , materials science , molecular physics , computational physics , quantum mechanics , acoustics , philosophy , epistemology , politics , political science , law , metallurgy , composite material
Abstract 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.