Influence of anharmonicity on the negative thermal expansion of

2022
journal article
article
4
cris.lastimport.wos2024-04-10T00:49:50Z
dc.abstract.enThe lattice vibrational properties of $\alpha-Sn$ (gray tin) were investigated experimentally by temperature-dependent x-ray diffraction and theoretically by density functional theory calculations. Similar to the other elements of group IV, $\alpha-Sn$ exhibits a lattice anomaly at low temperatures and negative thermal expansion, with a minimum at $\sim 27K$ and a magnitude three times larger than in Si. The influence of anharmonic effects up to fourth-order potential terms on the phonon dispersion relations, the lattice parameters, and the thermal expansion coefficient have been tested. The performed analysis gives an excellent agreement with experiment when quartic potential terms are included in the theory. We point out that negative thermal expansion in $\alpha-Sn$ is not driven by the anharmonicity of the interatomic potential. This resolves the long-standing puzzle in the thermal behavior of $\alpha-Sn$.pl
dc.affiliationWydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki Teoretycznejpl
dc.contributor.authorJochym, Paweł T.pl
dc.contributor.authorKremer, Reinhard K.pl
dc.contributor.authorŁażewski, Janpl
dc.contributor.authorPtok, Andrzejpl
dc.contributor.authorPiekarz, Przemysławpl
dc.contributor.authorBrücher, Evapl
dc.contributor.authorOleś, Andrzej - 100024 pl
dc.date.accessioned2022-11-10T14:19:50Z
dc.date.available2022-11-10T14:19:50Z
dc.date.issued2022pl
dc.date.openaccess0
dc.description.accesstimew momencie opublikowania
dc.description.number11pl
dc.description.versionostateczna wersja wydawcy
dc.description.volume6pl
dc.identifier.articleid113601pl
dc.identifier.doi10.1103/PhysRevMaterials.6.113601pl
dc.identifier.issn2475-9953pl
dc.identifier.urihttps://ruj.uj.edu.pl/xmlui/handle/item/303608
dc.languageengpl
dc.language.containerengpl
dc.rightsUdzielam licencji. Uznanie autorstwa 4.0 Międzynarodowa*
dc.rights.licenceCC-BY
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/legalcode.pl*
dc.share.typeinne
dc.subtypeArticlepl
dc.titleInfluence of anharmonicity on the negative thermal expansion of $\alpha-Sn$pl
dc.title.journalPhysical Review Materialspl
dc.typeJournalArticlepl
dspace.entity.typePublication
cris.lastimport.wos
2024-04-10T00:49:50Z
dc.abstract.enpl
The lattice vibrational properties of $\alpha-Sn$ (gray tin) were investigated experimentally by temperature-dependent x-ray diffraction and theoretically by density functional theory calculations. Similar to the other elements of group IV, $\alpha-Sn$ exhibits a lattice anomaly at low temperatures and negative thermal expansion, with a minimum at $\sim 27K$ and a magnitude three times larger than in Si. The influence of anharmonic effects up to fourth-order potential terms on the phonon dispersion relations, the lattice parameters, and the thermal expansion coefficient have been tested. The performed analysis gives an excellent agreement with experiment when quartic potential terms are included in the theory. We point out that negative thermal expansion in $\alpha-Sn$ is not driven by the anharmonicity of the interatomic potential. This resolves the long-standing puzzle in the thermal behavior of $\alpha-Sn$.
dc.affiliationpl
Wydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki Teoretycznej
dc.contributor.authorpl
Jochym, Paweł T.
dc.contributor.authorpl
Kremer, Reinhard K.
dc.contributor.authorpl
Łażewski, Jan
dc.contributor.authorpl
Ptok, Andrzej
dc.contributor.authorpl
Piekarz, Przemysław
dc.contributor.authorpl
Brücher, Eva
dc.contributor.authorpl
Oleś, Andrzej - 100024
dc.date.accessioned
2022-11-10T14:19:50Z
dc.date.available
2022-11-10T14:19:50Z
dc.date.issuedpl
2022
dc.date.openaccess
0
dc.description.accesstime
w momencie opublikowania
dc.description.numberpl
11
dc.description.version
ostateczna wersja wydawcy
dc.description.volumepl
6
dc.identifier.articleidpl
113601
dc.identifier.doipl
10.1103/PhysRevMaterials.6.113601
dc.identifier.issnpl
2475-9953
dc.identifier.uri
https://ruj.uj.edu.pl/xmlui/handle/item/303608
dc.languagepl
eng
dc.language.containerpl
eng
dc.rights*
Udzielam licencji. Uznanie autorstwa 4.0 Międzynarodowa
dc.rights.licence
CC-BY
dc.rights.uri*
http://creativecommons.org/licenses/by/4.0/legalcode.pl
dc.share.type
inne
dc.subtypepl
Article
dc.titlepl
Influence of anharmonicity on the negative thermal expansion of $\alpha-Sn$
dc.title.journalpl
Physical Review Materials
dc.typepl
JournalArticle
dspace.entity.type
Publication
Affiliations

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