Phonon dispersion unfolding in the presence of heavy breaking of spatial translational symmetry

Fawei Zheng; Ping Zhang

doi:10.1016/j.commatsci.2016.08.036

Phonon dispersion unfolding in the presence of heavy breaking of spatial translational symmetry

Fawei Zheng, Ping Zhang^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

11 Citations (Scopus)

Abstract

The phonon dispersion unfolding method is useful for obtaining hidden Bloch symmetries and comparing theoretical results with experiment spectrums (e.g. inelastic neutron scattering, inelastic X-ray scattering, Raman). In this paper, we propose a method to unfold phonon dispersions. The main advantage of this method is the ability to handle systems with heavy breaking of spatial translational symmetry. Its validity is tested by pure diamond, diamond with Si substitution, and diamond with C vacancies.

Original language	English
Pages (from-to)	218-223
Number of pages	6
Journal	Computational Materials Science
Volume	125
DOIs	https://doi.org/10.1016/j.commatsci.2016.08.036
Publication status	Published - 1 Dec 2016
Externally published	Yes

Keywords

Phonon dispersion
Unfolding method

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10.1016/j.commatsci.2016.08.036

Cite this

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abstract = "The phonon dispersion unfolding method is useful for obtaining hidden Bloch symmetries and comparing theoretical results with experiment spectrums (e.g. inelastic neutron scattering, inelastic X-ray scattering, Raman). In this paper, we propose a method to unfold phonon dispersions. The main advantage of this method is the ability to handle systems with heavy breaking of spatial translational symmetry. Its validity is tested by pure diamond, diamond with Si substitution, and diamond with C vacancies.",

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author = "Fawei Zheng and Ping Zhang",

note = "Publisher Copyright: {\textcopyright} 2016 Elsevier B.V.",

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AU - Zhang, Ping

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Y1 - 2016/12/1

N2 - The phonon dispersion unfolding method is useful for obtaining hidden Bloch symmetries and comparing theoretical results with experiment spectrums (e.g. inelastic neutron scattering, inelastic X-ray scattering, Raman). In this paper, we propose a method to unfold phonon dispersions. The main advantage of this method is the ability to handle systems with heavy breaking of spatial translational symmetry. Its validity is tested by pure diamond, diamond with Si substitution, and diamond with C vacancies.

AB - The phonon dispersion unfolding method is useful for obtaining hidden Bloch symmetries and comparing theoretical results with experiment spectrums (e.g. inelastic neutron scattering, inelastic X-ray scattering, Raman). In this paper, we propose a method to unfold phonon dispersions. The main advantage of this method is the ability to handle systems with heavy breaking of spatial translational symmetry. Its validity is tested by pure diamond, diamond with Si substitution, and diamond with C vacancies.

KW - Phonon dispersion

KW - Unfolding method

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VL - 125

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JO - Computational Materials Science

JF - Computational Materials Science

ER -

Phonon dispersion unfolding in the presence of heavy breaking of spatial translational symmetry

Abstract

Keywords

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