Spin-orbital mechanisms for negative thermal expansion in

2023
journal article
article
cris.lastimport.wos2024-04-10T00:09:10Z
dc.abstract.enThe phenomenon of negative thermal expansion (NTE) deals with the increase of the lattice parameters and the volume of the unit cell when the material is thermally cooled. The NTE is typically associated with thermal phonons and anomalous spin-lattice coupling at low temperatures. However, the underlying mechanisms in the presence of strong electron correlations in multiorbital systems are not yet fully established. Here, we investigate the role of Coulomb interaction in the presence of lattice distortions in setting out the NTE effect, by focusing on the physical case of layered Ca$_{2}$RuO$_{4}$ with the d$^{4}$ configuration at each Ru ion site. We employ the Slater-Koster parametrization to describe the electron-lattice coupling through the dependence of the d-p hybridization on the Ru-O-Ru bond angle. The evaluation of the minimum of the free energy at finite temperature by fully solving the multiorbital many-body problem on a finite-size cluster allows us to identify the regime for which the system is prone to exhibit NTE effects. The analysis shows that the nature of the spin-orbital correlations is relevant to drive the reduction of the bond angle by cooling, and in turn the tendency toward a NTE. This is confirmed by the fact that a changeover of the electronic and orbital configuration from d$^{4}$ to d$^{3}$ by transition metal substitution is shown to favor the occurrence of a NTE in Ca$_{2}$RuO$_{4}$. This finding is in agreement with the experimental observations of a NTE effect which is significantly dependent on the transition metal substitution in the Ca$_{2}$RuO$_{4}$ compound.pl
dc.affiliationWydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki Teoretycznejpl
dc.contributor.authorBrzezicki, Wojciech - 114048 pl
dc.contributor.authorForte, Filomenapl
dc.contributor.authorNoce, Caniopl
dc.contributor.authorCuoco, Mariopl
dc.contributor.authorOleś, Andrzej - 100024 pl
dc.date.accessioned2023-03-21T19:10:51Z
dc.date.available2023-03-21T19:10:51Z
dc.date.issued2023pl
dc.date.openaccess0
dc.description.accesstimew momencie opublikowania
dc.description.number10pl
dc.description.versionostateczna wersja wydawcy
dc.description.volume107pl
dc.identifier.articleid104403pl
dc.identifier.doi10.1103/PhysRevB.107.104403pl
dc.identifier.eissn2469-9969pl
dc.identifier.issn2469-9950pl
dc.identifier.urihttps://ruj.uj.edu.pl/xmlui/handle/item/309318
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.titleSpin-orbital mechanisms for negative thermal expansion in $Ca_{2}RuO_{4}$pl
dc.title.journalPhysical Review. Bpl
dc.typeJournalArticlepl
dspace.entity.typePublication
cris.lastimport.wos
2024-04-10T00:09:10Z
dc.abstract.enpl
The phenomenon of negative thermal expansion (NTE) deals with the increase of the lattice parameters and the volume of the unit cell when the material is thermally cooled. The NTE is typically associated with thermal phonons and anomalous spin-lattice coupling at low temperatures. However, the underlying mechanisms in the presence of strong electron correlations in multiorbital systems are not yet fully established. Here, we investigate the role of Coulomb interaction in the presence of lattice distortions in setting out the NTE effect, by focusing on the physical case of layered Ca$_{2}$RuO$_{4}$ with the d$^{4}$ configuration at each Ru ion site. We employ the Slater-Koster parametrization to describe the electron-lattice coupling through the dependence of the d-p hybridization on the Ru-O-Ru bond angle. The evaluation of the minimum of the free energy at finite temperature by fully solving the multiorbital many-body problem on a finite-size cluster allows us to identify the regime for which the system is prone to exhibit NTE effects. The analysis shows that the nature of the spin-orbital correlations is relevant to drive the reduction of the bond angle by cooling, and in turn the tendency toward a NTE. This is confirmed by the fact that a changeover of the electronic and orbital configuration from d$^{4}$ to d$^{3}$ by transition metal substitution is shown to favor the occurrence of a NTE in Ca$_{2}$RuO$_{4}$. This finding is in agreement with the experimental observations of a NTE effect which is significantly dependent on the transition metal substitution in the Ca$_{2}$RuO$_{4}$ compound.
dc.affiliationpl
Wydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki Teoretycznej
dc.contributor.authorpl
Brzezicki, Wojciech - 114048
dc.contributor.authorpl
Forte, Filomena
dc.contributor.authorpl
Noce, Canio
dc.contributor.authorpl
Cuoco, Mario
dc.contributor.authorpl
Oleś, Andrzej - 100024
dc.date.accessioned
2023-03-21T19:10:51Z
dc.date.available
2023-03-21T19:10:51Z
dc.date.issuedpl
2023
dc.date.openaccess
0
dc.description.accesstime
w momencie opublikowania
dc.description.numberpl
10
dc.description.version
ostateczna wersja wydawcy
dc.description.volumepl
107
dc.identifier.articleidpl
104403
dc.identifier.doipl
10.1103/PhysRevB.107.104403
dc.identifier.eissnpl
2469-9969
dc.identifier.issnpl
2469-9950
dc.identifier.uri
https://ruj.uj.edu.pl/xmlui/handle/item/309318
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
Spin-orbital mechanisms for negative thermal expansion in $Ca_{2}RuO_{4}$
dc.title.journalpl
Physical Review. B
dc.typepl
JournalArticle
dspace.entity.type
Publication

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