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Article: Negative thermal expansion in TiF3 from the first-principles prediction

TitleNegative thermal expansion in TiF<inf>3</inf> from the first-principles prediction
Authors
Wang, LeiYuan, Peng FeiWang, FeiSun, QiangLiang, Er JunJia, YuGuo, Zheng Xiao
KeywordsCrystal structure
Fluorides
Thermal expansion
Issue Date2014
Citation
Physics Letters, Section A: General, Atomic and Solid State Physics, 2014, v. 378, n. 38-39, p. 2906-2909 How to Cite?
DOI: http://dx.doi.org/10.1016/j.physleta.2014.08.001
Abstract© 2014 Elsevier Ltd. All rights reserved. In negative thermal expansion (NTE) materials, rhombohedral TiF3as a new member is predicted from first-principles calculation. The NTE behavior of rhombohedral TiF3occurs at low temperatures. In our work, the NTE mechanism is elaborated in accordance with vibrational modes. It is confirmed that the rigid unit mode (RUM) of internal TiF6octahedra in low-frequency optical range is most responsible for the NTE properties.
Persistent Identifierhttp://hdl.handle.net/10722/262966
ISSN
0375-9601
2021 Impact Factor: 2.707
2020 SCImago Journal Rankings: 0.499
ISI Accession Number ID
WOS:000342256500017

 

DC FieldValueLanguage
dc.contributor.authorWang, Lei-
dc.contributor.authorYuan, Peng Fei-
dc.contributor.authorWang, Fei-
dc.contributor.authorSun, Qiang-
dc.contributor.authorLiang, Er Jun-
dc.contributor.authorJia, Yu-
dc.contributor.authorGuo, Zheng Xiao-
dc.date.accessioned2018-10-08T09:28:57Z-
dc.date.available2018-10-08T09:28:57Z-
dc.date.issued2014-
dc.identifier.citationPhysics Letters, Section A: General, Atomic and Solid State Physics, 2014, v. 378, n. 38-39, p. 2906-2909-
dc.identifier.issn0375-9601-
dc.identifier.urihttp://hdl.handle.net/10722/262966-
dc.description.abstract© 2014 Elsevier Ltd. All rights reserved. In negative thermal expansion (NTE) materials, rhombohedral TiF3as a new member is predicted from first-principles calculation. The NTE behavior of rhombohedral TiF3occurs at low temperatures. In our work, the NTE mechanism is elaborated in accordance with vibrational modes. It is confirmed that the rigid unit mode (RUM) of internal TiF6octahedra in low-frequency optical range is most responsible for the NTE properties.-
dc.languageeng-
dc.relation.ispartofPhysics Letters, Section A: General, Atomic and Solid State Physics-
dc.subjectCrystal structure-
dc.subjectFluorides-
dc.subjectThermal expansion-
dc.titleNegative thermal expansion in TiF<inf>3</inf> from the first-principles prediction-
dc.typeArticle-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1016/j.physleta.2014.08.001-
dc.identifier.scopuseid_2-s2.0-84908447190-
dc.identifier.volume378-
dc.identifier.issue38-39-
dc.identifier.spage2906-
dc.identifier.epage2909-
dc.identifier.isiWOS:000342256500017-
dc.identifier.issnl0375-9601-

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