Phonon broadening from supercell lattice dynamics: Random and correlated disorder
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 b...
| Main Authors: | , , , , |
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| Format: | Journal article |
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Wiley
2016
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| _version_ | 1797068881568727040 |
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| author | Overy, A Simonov, A Chater, P Tucker, M Goodwin, A |
| author_facet | Overy, A Simonov, A Chater, P Tucker, M Goodwin, A |
| author_sort | Overy, A |
| collection | OXFORD |
| description | 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 a simple cubic binary alloy. For the mass disorder example, the effect of introducing correlated disorder is also explored by varying the fraction of homoatomic and heteroatomic neighbors. Systematic progression in the degree of phonon broadening, on the one hand, and the form of the phonon dispersion curves from primitive to face-centered cubic type, on the other hand, is observed as homoatomic neighbors are disfavored. The implications for rationalizing selection rule violations in disordered materials and for using inelastic neutron scattering measurements as a means of characterizing disorder are discussed. |
| first_indexed | 2024-03-06T22:16:22Z |
| format | Journal article |
| id | oxford-uuid:5383a530-2504-4dd1-be76-9a5568a5c896 |
| institution | University of Oxford |
| last_indexed | 2024-03-06T22:16:22Z |
| publishDate | 2016 |
| publisher | Wiley |
| record_format | dspace |
| spelling | oxford-uuid:5383a530-2504-4dd1-be76-9a5568a5c8962022-03-26T16:32:10ZPhonon broadening from supercell lattice dynamics: Random and correlated disorderJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:5383a530-2504-4dd1-be76-9a5568a5c896Symplectic Elements at OxfordWiley2016Overy, ASimonov, AChater, PTucker, MGoodwin, AWe 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 a simple cubic binary alloy. For the mass disorder example, the effect of introducing correlated disorder is also explored by varying the fraction of homoatomic and heteroatomic neighbors. Systematic progression in the degree of phonon broadening, on the one hand, and the form of the phonon dispersion curves from primitive to face-centered cubic type, on the other hand, is observed as homoatomic neighbors are disfavored. The implications for rationalizing selection rule violations in disordered materials and for using inelastic neutron scattering measurements as a means of characterizing disorder are discussed. |
| spellingShingle | Overy, A Simonov, A Chater, P Tucker, M Goodwin, A Phonon broadening from supercell lattice dynamics: Random and correlated disorder |
| title | Phonon broadening from supercell lattice dynamics: Random and correlated disorder |
| title_full | Phonon broadening from supercell lattice dynamics: Random and correlated disorder |
| title_fullStr | Phonon broadening from supercell lattice dynamics: Random and correlated disorder |
| title_full_unstemmed | Phonon broadening from supercell lattice dynamics: Random and correlated disorder |
| title_short | Phonon broadening from supercell lattice dynamics: Random and correlated disorder |
| title_sort | phonon broadening from supercell lattice dynamics random and correlated disorder |
| work_keys_str_mv | AT overya phononbroadeningfromsupercelllatticedynamicsrandomandcorrelateddisorder AT simonova phononbroadeningfromsupercelllatticedynamicsrandomandcorrelateddisorder AT chaterp phononbroadeningfromsupercelllatticedynamicsrandomandcorrelateddisorder AT tuckerm phononbroadeningfromsupercelllatticedynamicsrandomandcorrelateddisorder AT goodwina phononbroadeningfromsupercelllatticedynamicsrandomandcorrelateddisorder |