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Phonon broadening from supercell lattice dynamics: Random and correlated disorder

Abstract:

We demonstrate how supercell implementations of conventional lattice dynamical calculations can be used to determine the extent and nature of disorder-induced broadening in the phonon dispersion spectrum of disordered crystalline materials. The approach taken relies on band unfolding, and is first benchmarked against virtual crystal approximation phonon calculations. The different effects of mass and interaction disorder on the phonon broadening are then presented, focussing on the example of...

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Publication status:
Published
Peer review status:
Peer reviewed
Version:
Accepted manuscript

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Publisher copy:
10.1002/pssb.201600586

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Department:
Oxford, MPLS, Chemistry, Inorganic Chemistry
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Author
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Department:
Oxford, MPLS, Chemistry, Inorganic Chemistry
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Author
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Department:
St Annes College
Role:
Author
Publisher:
Wiley Publisher's website
Journal:
Physica status solidi (b) Journal website
Volume:
254
Issue:
4
Pages:
1600586
Publication date:
2016-11-09
Acceptance date:
2016-10-15
DOI:
EISSN:
1521-3951
ISSN:
0370-1972
Pubs id:
pubs:661042
URN:
uri:5383a530-2504-4dd1-be76-9a5568a5c896
UUID:
uuid:5383a530-2504-4dd1-be76-9a5568a5c896
Local pid:
pubs:661042
Paper number:
4

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