Low energy phonons in single crystal ZrW$_{2}$O$_{8}$ Article Swipe
R. A. Ewings
,
Keith Refson
,
T. G. Perring
,
Jacques Ollivier
·
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.48550/arxiv.2408.10797
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.48550/arxiv.2408.10797
ZrW$_{2}$O$_{8}$ is the prototypical example of a material exhibiting negative thermal expansion (NTE). It is now widely accepted that in ZrW$_{2}$O$_{8}$, and in many other framework materials exhibiting NTE, a collection of low energy phonon modes, as opposed to just one or two, are responsible for the anomalous thermal properties. However, quantitative verification and analysis of the density functional theory (DFT) calculations which underpin this proposal are still lacking. In particular, probing the low energy phonons directly throughout reciprocal space using inelastic neutron scattering, as opposed to other techniques which only probe the Brillouin zone center, is technically challenging and hence rarely done. Here we report inelastic neutron scattering measurements in a large number of Brillouin zones over a 400 K temperature range. We find excellent agreement between DFT calculations and experimental data at low temperature. However, the shifts in phonon modes predicted by DFT due to the reduction in lattice parameter (warming) are not observed. This is most likely due to counteractive anharmonic effects, which we verified using finite temperature molecular dynamics (MD) calculations. Notwithstanding, both DFT and MD results are consistent with NTE in ZrW$_{2}$O$_{8}$ arising from the tension effect, and by extension this explanation is supported by the neutron scattering results.
Related Topics
Concepts
Metadata
- Type
- preprint
- Language
- en
- Landing Page
- http://arxiv.org/abs/2408.10797
- https://arxiv.org/pdf/2408.10797
- OA Status
- green
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4403007386
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
-
https://openalex.org/W4403007386Canonical identifier for this work in OpenAlex
- DOI
-
https://doi.org/10.48550/arxiv.2408.10797Digital Object Identifier
- Title
-
Low energy phonons in single crystal ZrW$_{2}$O$_{8}$Work title
- Type
-
preprintOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2024Year of publication
- Publication date
-
2024-08-20Full publication date if available
- Authors
-
R. A. Ewings, Keith Refson, T. G. Perring, Jacques OllivierList of authors in order
- Landing page
-
https://arxiv.org/abs/2408.10797Publisher landing page
- PDF URL
-
https://arxiv.org/pdf/2408.10797Direct link to full text PDF
- Open access
-
YesWhether a free full text is available
- OA status
-
greenOpen access status per OpenAlex
- OA URL
-
https://arxiv.org/pdf/2408.10797Direct OA link when available
- Concepts
-
Phonon, Single crystal, Energy (signal processing), Condensed matter physics, Materials science, Physics, Nuclear magnetic resonance, Quantum mechanicsTop concepts (fields/topics) attached by OpenAlex
- Cited by
-
0Total citation count in OpenAlex
- Related works (count)
-
10Other works algorithmically related by OpenAlex
Full payload
| id | https://openalex.org/W4403007386 |
|---|---|
| doi | https://doi.org/10.48550/arxiv.2408.10797 |
| ids.doi | https://doi.org/10.48550/arxiv.2408.10797 |
| ids.openalex | https://openalex.org/W4403007386 |
| fwci | |
| type | preprint |
| title | Low energy phonons in single crystal ZrW$_{2}$O$_{8}$ |
| biblio.issue | |
| biblio.volume | |
| biblio.last_page | |
| biblio.first_page | |
| topics[0].id | https://openalex.org/T12875 |
| topics[0].field.id | https://openalex.org/fields/25 |
| topics[0].field.display_name | Materials Science |
| topics[0].score | 0.9983000159263611 |
| topics[0].domain.id | https://openalex.org/domains/3 |
| topics[0].domain.display_name | Physical Sciences |
| topics[0].subfield.id | https://openalex.org/subfields/2505 |
| topics[0].subfield.display_name | Materials Chemistry |
| topics[0].display_name | Thermal Expansion and Ionic Conductivity |
| topics[1].id | https://openalex.org/T12557 |
| topics[1].field.id | https://openalex.org/fields/16 |
| topics[1].field.display_name | Chemistry |
| topics[1].score | 0.9980000257492065 |
| topics[1].domain.id | https://openalex.org/domains/3 |
| topics[1].domain.display_name | Physical Sciences |
| topics[1].subfield.id | https://openalex.org/subfields/1604 |
| topics[1].subfield.display_name | Inorganic Chemistry |
| topics[1].display_name | Inorganic Chemistry and Materials |
| topics[2].id | https://openalex.org/T11878 |
| topics[2].field.id | https://openalex.org/fields/25 |
| topics[2].field.display_name | Materials Science |
| topics[2].score | 0.9969000220298767 |
| topics[2].domain.id | https://openalex.org/domains/3 |
| topics[2].domain.display_name | Physical Sciences |
| topics[2].subfield.id | https://openalex.org/subfields/2505 |
| topics[2].subfield.display_name | Materials Chemistry |
| topics[2].display_name | Solid-state spectroscopy and crystallography |
| is_xpac | False |
| apc_list | |
| apc_paid | |
| concepts[0].id | https://openalex.org/C24169881 |
| concepts[0].level | 2 |
| concepts[0].score | 0.7699078917503357 |
| concepts[0].wikidata | https://www.wikidata.org/wiki/Q186608 |
| concepts[0].display_name | Phonon |
| concepts[1].id | https://openalex.org/C73922627 |
| concepts[1].level | 2 |
| concepts[1].score | 0.573365330696106 |
| concepts[1].wikidata | https://www.wikidata.org/wiki/Q754943 |
| concepts[1].display_name | Single crystal |
| concepts[2].id | https://openalex.org/C186370098 |
| concepts[2].level | 2 |
| concepts[2].score | 0.5582879781723022 |
| concepts[2].wikidata | https://www.wikidata.org/wiki/Q442787 |
| concepts[2].display_name | Energy (signal processing) |
| concepts[3].id | https://openalex.org/C26873012 |
| concepts[3].level | 1 |
| concepts[3].score | 0.44917625188827515 |
| concepts[3].wikidata | https://www.wikidata.org/wiki/Q214781 |
| concepts[3].display_name | Condensed matter physics |
| concepts[4].id | https://openalex.org/C192562407 |
| concepts[4].level | 0 |
| concepts[4].score | 0.435133695602417 |
| concepts[4].wikidata | https://www.wikidata.org/wiki/Q228736 |
| concepts[4].display_name | Materials science |
| concepts[5].id | https://openalex.org/C121332964 |
| concepts[5].level | 0 |
| concepts[5].score | 0.3510283827781677 |
| concepts[5].wikidata | https://www.wikidata.org/wiki/Q413 |
| concepts[5].display_name | Physics |
| concepts[6].id | https://openalex.org/C46141821 |
| concepts[6].level | 1 |
| concepts[6].score | 0.2201244831085205 |
| concepts[6].wikidata | https://www.wikidata.org/wiki/Q209402 |
| concepts[6].display_name | Nuclear magnetic resonance |
| concepts[7].id | https://openalex.org/C62520636 |
| concepts[7].level | 1 |
| concepts[7].score | 0.19542402029037476 |
| concepts[7].wikidata | https://www.wikidata.org/wiki/Q944 |
| concepts[7].display_name | Quantum mechanics |
| keywords[0].id | https://openalex.org/keywords/phonon |
| keywords[0].score | 0.7699078917503357 |
| keywords[0].display_name | Phonon |
| keywords[1].id | https://openalex.org/keywords/single-crystal |
| keywords[1].score | 0.573365330696106 |
| keywords[1].display_name | Single crystal |
| keywords[2].id | https://openalex.org/keywords/energy |
| keywords[2].score | 0.5582879781723022 |
| keywords[2].display_name | Energy (signal processing) |
| keywords[3].id | https://openalex.org/keywords/condensed-matter-physics |
| keywords[3].score | 0.44917625188827515 |
| keywords[3].display_name | Condensed matter physics |
| keywords[4].id | https://openalex.org/keywords/materials-science |
| keywords[4].score | 0.435133695602417 |
| keywords[4].display_name | Materials science |
| keywords[5].id | https://openalex.org/keywords/physics |
| keywords[5].score | 0.3510283827781677 |
| keywords[5].display_name | Physics |
| keywords[6].id | https://openalex.org/keywords/nuclear-magnetic-resonance |
| keywords[6].score | 0.2201244831085205 |
| keywords[6].display_name | Nuclear magnetic resonance |
| keywords[7].id | https://openalex.org/keywords/quantum-mechanics |
| keywords[7].score | 0.19542402029037476 |
| keywords[7].display_name | Quantum mechanics |
| language | en |
| locations[0].id | pmh:oai:arXiv.org:2408.10797 |
| locations[0].is_oa | True |
| locations[0].source.id | https://openalex.org/S4306400194 |
| locations[0].source.issn | |
| locations[0].source.type | repository |
| locations[0].source.is_oa | True |
| locations[0].source.issn_l | |
| locations[0].source.is_core | False |
| locations[0].source.is_in_doaj | False |
| locations[0].source.display_name | arXiv (Cornell University) |
| locations[0].source.host_organization | https://openalex.org/I205783295 |
| locations[0].source.host_organization_name | Cornell University |
| locations[0].source.host_organization_lineage | https://openalex.org/I205783295 |
| locations[0].license | |
| locations[0].pdf_url | https://arxiv.org/pdf/2408.10797 |
| locations[0].version | submittedVersion |
| locations[0].raw_type | text |
| locations[0].license_id | |
| locations[0].is_accepted | False |
| locations[0].is_published | False |
| locations[0].raw_source_name | |
| locations[0].landing_page_url | http://arxiv.org/abs/2408.10797 |
| locations[1].id | doi:10.48550/arxiv.2408.10797 |
| locations[1].is_oa | True |
| locations[1].source.id | https://openalex.org/S4306400194 |
| locations[1].source.issn | |
| locations[1].source.type | repository |
| locations[1].source.is_oa | True |
| locations[1].source.issn_l | |
| locations[1].source.is_core | False |
| locations[1].source.is_in_doaj | False |
| locations[1].source.display_name | arXiv (Cornell University) |
| locations[1].source.host_organization | https://openalex.org/I205783295 |
| locations[1].source.host_organization_name | Cornell University |
| locations[1].source.host_organization_lineage | https://openalex.org/I205783295 |
| locations[1].license | cc-by |
| locations[1].pdf_url | |
| locations[1].version | |
| locations[1].raw_type | article |
| locations[1].license_id | https://openalex.org/licenses/cc-by |
| locations[1].is_accepted | False |
| locations[1].is_published | |
| locations[1].raw_source_name | |
| locations[1].landing_page_url | https://doi.org/10.48550/arxiv.2408.10797 |
| indexed_in | arxiv, datacite |
| authorships[0].author.id | https://openalex.org/A5024204702 |
| authorships[0].author.orcid | https://orcid.org/0000-0002-0907-9048 |
| authorships[0].author.display_name | R. A. Ewings |
| authorships[0].author_position | first |
| authorships[0].raw_author_name | Ewings, R. A. |
| authorships[0].is_corresponding | False |
| authorships[1].author.id | https://openalex.org/A5007360817 |
| authorships[1].author.orcid | https://orcid.org/0000-0002-8715-5835 |
| authorships[1].author.display_name | Keith Refson |
| authorships[1].author_position | middle |
| authorships[1].raw_author_name | Refson, K. |
| authorships[1].is_corresponding | False |
| authorships[2].author.id | https://openalex.org/A5103343325 |
| authorships[2].author.orcid | |
| authorships[2].author.display_name | T. G. Perring |
| authorships[2].author_position | middle |
| authorships[2].raw_author_name | Perring, T. G. |
| authorships[2].is_corresponding | False |
| authorships[3].author.id | https://openalex.org/A5056916162 |
| authorships[3].author.orcid | https://orcid.org/0000-0003-2806-8130 |
| authorships[3].author.display_name | Jacques Ollivier |
| authorships[3].author_position | last |
| authorships[3].raw_author_name | Ollivier, J. |
| authorships[3].is_corresponding | False |
| has_content.pdf | False |
| has_content.grobid_xml | False |
| is_paratext | False |
| open_access.is_oa | True |
| open_access.oa_url | https://arxiv.org/pdf/2408.10797 |
| open_access.oa_status | green |
| open_access.any_repository_has_fulltext | False |
| created_date | 2025-10-10T00:00:00 |
| display_name | Low energy phonons in single crystal ZrW$_{2}$O$_{8}$ |
| has_fulltext | False |
| is_retracted | False |
| updated_date | 2025-11-06T06:51:31.235846 |
| primary_topic.id | https://openalex.org/T12875 |
| primary_topic.field.id | https://openalex.org/fields/25 |
| primary_topic.field.display_name | Materials Science |
| primary_topic.score | 0.9983000159263611 |
| primary_topic.domain.id | https://openalex.org/domains/3 |
| primary_topic.domain.display_name | Physical Sciences |
| primary_topic.subfield.id | https://openalex.org/subfields/2505 |
| primary_topic.subfield.display_name | Materials Chemistry |
| primary_topic.display_name | Thermal Expansion and Ionic Conductivity |
| related_works | https://openalex.org/W4391375266, https://openalex.org/W2935759653, https://openalex.org/W3105167352, https://openalex.org/W54078636, https://openalex.org/W2954470139, https://openalex.org/W1501425562, https://openalex.org/W2902782467, https://openalex.org/W3084825885, https://openalex.org/W2298861036, https://openalex.org/W2271181815 |
| cited_by_count | 0 |
| locations_count | 2 |
| best_oa_location.id | pmh:oai:arXiv.org:2408.10797 |
| best_oa_location.is_oa | True |
| best_oa_location.source.id | https://openalex.org/S4306400194 |
| best_oa_location.source.issn | |
| best_oa_location.source.type | repository |
| best_oa_location.source.is_oa | True |
| best_oa_location.source.issn_l | |
| best_oa_location.source.is_core | False |
| best_oa_location.source.is_in_doaj | False |
| best_oa_location.source.display_name | arXiv (Cornell University) |
| best_oa_location.source.host_organization | https://openalex.org/I205783295 |
| best_oa_location.source.host_organization_name | Cornell University |
| best_oa_location.source.host_organization_lineage | https://openalex.org/I205783295 |
| best_oa_location.license | |
| best_oa_location.pdf_url | https://arxiv.org/pdf/2408.10797 |
| best_oa_location.version | submittedVersion |
| best_oa_location.raw_type | text |
| best_oa_location.license_id | |
| best_oa_location.is_accepted | False |
| best_oa_location.is_published | False |
| best_oa_location.raw_source_name | |
| best_oa_location.landing_page_url | http://arxiv.org/abs/2408.10797 |
| primary_location.id | pmh:oai:arXiv.org:2408.10797 |
| primary_location.is_oa | True |
| primary_location.source.id | https://openalex.org/S4306400194 |
| primary_location.source.issn | |
| primary_location.source.type | repository |
| primary_location.source.is_oa | True |
| primary_location.source.issn_l | |
| primary_location.source.is_core | False |
| primary_location.source.is_in_doaj | False |
| primary_location.source.display_name | arXiv (Cornell University) |
| primary_location.source.host_organization | https://openalex.org/I205783295 |
| primary_location.source.host_organization_name | Cornell University |
| primary_location.source.host_organization_lineage | https://openalex.org/I205783295 |
| primary_location.license | |
| primary_location.pdf_url | https://arxiv.org/pdf/2408.10797 |
| primary_location.version | submittedVersion |
| primary_location.raw_type | text |
| primary_location.license_id | |
| primary_location.is_accepted | False |
| primary_location.is_published | False |
| primary_location.raw_source_name | |
| primary_location.landing_page_url | http://arxiv.org/abs/2408.10797 |
| publication_date | 2024-08-20 |
| publication_year | 2024 |
| referenced_works_count | 0 |
| abstract_inverted_index.K | 120 |
| abstract_inverted_index.a | 6, 29, 111, 118 |
| abstract_inverted_index.In | 69 |
| abstract_inverted_index.It | 13 |
| abstract_inverted_index.MD | 179 |
| abstract_inverted_index.We | 123 |
| abstract_inverted_index.as | 36, 84 |
| abstract_inverted_index.at | 133 |
| abstract_inverted_index.by | 143, 193, 199 |
| abstract_inverted_index.in | 19, 22, 110, 139, 149, 185 |
| abstract_inverted_index.is | 1, 14, 96, 157, 197 |
| abstract_inverted_index.of | 5, 31, 55, 114 |
| abstract_inverted_index.or | 41 |
| abstract_inverted_index.to | 38, 86, 146, 161 |
| abstract_inverted_index.we | 104, 166 |
| abstract_inverted_index.400 | 119 |
| abstract_inverted_index.DFT | 128, 144, 177 |
| abstract_inverted_index.NTE | 184 |
| abstract_inverted_index.and | 21, 53, 99, 130, 178, 192 |
| abstract_inverted_index.are | 43, 66, 153, 181 |
| abstract_inverted_index.due | 145, 160 |
| abstract_inverted_index.for | 45 |
| abstract_inverted_index.low | 32, 73, 134 |
| abstract_inverted_index.not | 154 |
| abstract_inverted_index.now | 15 |
| abstract_inverted_index.one | 40 |
| abstract_inverted_index.the | 2, 46, 56, 72, 92, 137, 147, 189, 200 |
| abstract_inverted_index.(MD) | 173 |
| abstract_inverted_index.Here | 103 |
| abstract_inverted_index.NTE, | 28 |
| abstract_inverted_index.This | 156 |
| abstract_inverted_index.both | 176 |
| abstract_inverted_index.data | 132 |
| abstract_inverted_index.find | 124 |
| abstract_inverted_index.from | 188 |
| abstract_inverted_index.just | 39 |
| abstract_inverted_index.many | 23 |
| abstract_inverted_index.most | 158 |
| abstract_inverted_index.only | 90 |
| abstract_inverted_index.over | 117 |
| abstract_inverted_index.that | 18 |
| abstract_inverted_index.this | 64, 195 |
| abstract_inverted_index.two, | 42 |
| abstract_inverted_index.with | 183 |
| abstract_inverted_index.zone | 94 |
| abstract_inverted_index.(DFT) | 60 |
| abstract_inverted_index.done. | 102 |
| abstract_inverted_index.hence | 100 |
| abstract_inverted_index.large | 112 |
| abstract_inverted_index.modes | 141 |
| abstract_inverted_index.other | 24, 87 |
| abstract_inverted_index.probe | 91 |
| abstract_inverted_index.space | 79 |
| abstract_inverted_index.still | 67 |
| abstract_inverted_index.using | 80, 168 |
| abstract_inverted_index.which | 62, 89, 165 |
| abstract_inverted_index.zones | 116 |
| abstract_inverted_index.(NTE). | 12 |
| abstract_inverted_index.energy | 33, 74 |
| abstract_inverted_index.finite | 169 |
| abstract_inverted_index.likely | 159 |
| abstract_inverted_index.modes, | 35 |
| abstract_inverted_index.number | 113 |
| abstract_inverted_index.phonon | 34, 140 |
| abstract_inverted_index.range. | 122 |
| abstract_inverted_index.rarely | 101 |
| abstract_inverted_index.report | 105 |
| abstract_inverted_index.shifts | 138 |
| abstract_inverted_index.theory | 59 |
| abstract_inverted_index.widely | 16 |
| abstract_inverted_index.arising | 187 |
| abstract_inverted_index.between | 127 |
| abstract_inverted_index.center, | 95 |
| abstract_inverted_index.density | 57 |
| abstract_inverted_index.effect, | 191 |
| abstract_inverted_index.example | 4 |
| abstract_inverted_index.lattice | 150 |
| abstract_inverted_index.neutron | 82, 107, 201 |
| abstract_inverted_index.opposed | 37, 85 |
| abstract_inverted_index.phonons | 75 |
| abstract_inverted_index.probing | 71 |
| abstract_inverted_index.results | 180 |
| abstract_inverted_index.tension | 190 |
| abstract_inverted_index.thermal | 10, 48 |
| abstract_inverted_index.However, | 50, 136 |
| abstract_inverted_index.accepted | 17 |
| abstract_inverted_index.analysis | 54 |
| abstract_inverted_index.directly | 76 |
| abstract_inverted_index.dynamics | 172 |
| abstract_inverted_index.effects, | 164 |
| abstract_inverted_index.lacking. | 68 |
| abstract_inverted_index.material | 7 |
| abstract_inverted_index.negative | 9 |
| abstract_inverted_index.proposal | 65 |
| abstract_inverted_index.results. | 203 |
| abstract_inverted_index.underpin | 63 |
| abstract_inverted_index.verified | 167 |
| abstract_inverted_index.(warming) | 152 |
| abstract_inverted_index.Brillouin | 93, 115 |
| abstract_inverted_index.agreement | 126 |
| abstract_inverted_index.anomalous | 47 |
| abstract_inverted_index.excellent | 125 |
| abstract_inverted_index.expansion | 11 |
| abstract_inverted_index.extension | 194 |
| abstract_inverted_index.framework | 25 |
| abstract_inverted_index.inelastic | 81, 106 |
| abstract_inverted_index.materials | 26 |
| abstract_inverted_index.molecular | 171 |
| abstract_inverted_index.observed. | 155 |
| abstract_inverted_index.parameter | 151 |
| abstract_inverted_index.predicted | 142 |
| abstract_inverted_index.reduction | 148 |
| abstract_inverted_index.supported | 198 |
| abstract_inverted_index.anharmonic | 163 |
| abstract_inverted_index.collection | 30 |
| abstract_inverted_index.consistent | 182 |
| abstract_inverted_index.exhibiting | 8, 27 |
| abstract_inverted_index.functional | 58 |
| abstract_inverted_index.reciprocal | 78 |
| abstract_inverted_index.scattering | 108, 202 |
| abstract_inverted_index.techniques | 88 |
| abstract_inverted_index.throughout | 77 |
| abstract_inverted_index.challenging | 98 |
| abstract_inverted_index.explanation | 196 |
| abstract_inverted_index.particular, | 70 |
| abstract_inverted_index.properties. | 49 |
| abstract_inverted_index.responsible | 44 |
| abstract_inverted_index.scattering, | 83 |
| abstract_inverted_index.technically | 97 |
| abstract_inverted_index.temperature | 121, 170 |
| abstract_inverted_index.calculations | 61, 129 |
| abstract_inverted_index.experimental | 131 |
| abstract_inverted_index.measurements | 109 |
| abstract_inverted_index.prototypical | 3 |
| abstract_inverted_index.quantitative | 51 |
| abstract_inverted_index.temperature. | 135 |
| abstract_inverted_index.verification | 52 |
| abstract_inverted_index.calculations. | 174 |
| abstract_inverted_index.counteractive | 162 |
| abstract_inverted_index.Notwithstanding, | 175 |
| abstract_inverted_index.ZrW$_{2}$O$_{8}$ | 0, 186 |
| abstract_inverted_index.ZrW$_{2}$O$_{8}$, | 20 |
| cited_by_percentile_year | |
| countries_distinct_count | 0 |
| institutions_distinct_count | 4 |
| citation_normalized_percentile |