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Lattice phonon modes of the spin crossover crystal [Fe(phen)2(NCS)2] studied by THz, IR, Raman spectroscopies and DFT calculations

hal.structure.identifierInstitut de Physique de Rennes [IPR]
dc.contributor.authorCOLLET, Eric
hal.structure.identifierInstitut de Physique de Rennes [IPR]
dc.contributor.authorAZZOLINA, Giovanni
hal.structure.identifierDepartment of Physics [Kyoto]
dc.contributor.authorICHII, Tomoaki
hal.structure.identifierInstitut de Physique de Rennes [IPR]
dc.contributor.authorGUÉRIN, Laurent
hal.structure.identifierInstitut de Physique de Rennes [IPR]
dc.contributor.authorBERTONI, Roman
hal.structure.identifierInstitut de Physique de Rennes [IPR]
dc.contributor.authorMORÉAC, Alain
hal.structure.identifierInstitut de Physique de Rennes [IPR]
dc.contributor.authorCAMMARATA, Marco
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorDARO, Nathalie
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorCHASTANET, Guillaume
hal.structure.identifierFaculty of Physics [Poznań]
dc.contributor.authorKUBICKI, Jacek
hal.structure.identifierDepartment of Physics [Kyoto]
dc.contributor.authorTANAKA, Koichiro
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMATAR, Samir
dc.date.issued2019-01
dc.identifier.issn1434-6028
dc.description.abstractEn[Fe(phen)2(NCS)2] is a prototype transition metal complex material that undergoes a phase transition between low-spin (LS) and high-spin (HS) phases, induced by temperature, pressure or light. Vibrational modes play a key role for spin-state switching both in thermal and photoinduced cases, by contributing to vibrational entropy for thermal equilibrium transitions or driving the fast structural trapping of the photoinduced high-spin state. Here we study the crystal phonon modes of [Fe(phen)2(NCS)2] by combining THz, IR, and Raman spectroscopies sensitive to modes in different frequency ranges and symmetries. We compare the experimental results with DFT calculations performed in a periodic 3D crystal for understanding the phonon modes in the crystal. Indeed, each vibrational mode of the isolated molecule combines into several modes of different symmetries and frequencies in the crystal, as the unit cell contains four molecules. We focus our attention on the HS symmetric and anti-symmetric breathing modes in the crystal as well as on the N-CS stretching modes.
dc.description.sponsorshipEtude femtoseconde rayons X et optique de la dynamique ultrarapide de photocommutation de matériaux moléculaires magnétiques - ANR-13-BS04-0002
dc.language.isoen
dc.publisherSpringer-Verlag
dc.title.enLattice phonon modes of the spin crossover crystal [Fe(phen)2(NCS)2] studied by THz, IR, Raman spectroscopies and DFT calculations
dc.typeArticle de revue
dc.identifier.doi10.1140/epjb/e2018-90553-2
dc.subject.halPhysique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]
dc.subject.halPhysique [physics]
dc.subject.halPhysique [physics]/Matière Condensée [cond-mat]
dc.subject.halChimie/Chimie de coordination
dc.identifier.arxiv1810.09692
bordeaux.journalThe European Physical Journal B: Condensed Matter and Complex Systems
bordeaux.page12
bordeaux.volume92
bordeaux.issue1
bordeaux.peerReviewedoui
hal.identifierhal-01982843
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-01982843v1
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