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dc.contributor.authorGan, Chee Kwan
dc.contributor.authorSoh, Jian Rui
dc.contributor.authorLiu, Yun
dc.date.accessioned2015-12-14T02:48:23Z
dc.date.available2015-12-14T02:48:23Z
dc.date.issued2015-12
dc.date.submitted2015-09
dc.identifier.issn1098-0121
dc.identifier.issn1550-235X
dc.identifier.urihttp://hdl.handle.net/1721.1/100231
dc.description.abstractWe derive a compact matrix expression for the linear thermal expansion coefficients (TECs) for a general orthorhombic system which relates elastic properties and integrated quantities based on deformation and mode dependent Grüneisen parameters and mode dependent heat capacities. The density of Grüneisen parameters Γ(ν) as a function of frequency ν, weighted by the number of phonon modes, is introduced and found to be illuminating in interpreting the TEC results. Using density functional perturbation theory and Grüneisen formalism for thermal expansion, we illustrate the general usefulness of this method by calculating the linear and volumetric TECs of a low-symmetry orthorhombic compound antimony sulfide (Sb[subscript 2]S[subscript 3]), which belongs to a large class of technologically and fundamentally important materials. Even though negative Grüneisen parameters are found for deformations in all three crystal directions, the Γ(ν) data rule out the occurrences of negative TECs at all temperatures. Sb[subscript 2]S[subscript 3] exhibits a large thermal expansion anisotropy where the TEC in the b direction can reach as high as 13×10[superscript −6] K[superscript −1] at high temperatures, about two and seven times larger than the TECs in the c and a direction, respectively. Our work suggests a general and practical first-principles approach to calculate the thermal properties of other complicated low-symmetry systems.en_US
dc.description.sponsorshipSingapore National Science Scholarshipen_US
dc.publisherAmerican Physical Societyen_US
dc.relation.isversionofhttp://dx.doi.org/10.1103/PhysRevB.92.235202en_US
dc.rightsArticle is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.en_US
dc.sourceAmerican Physical Societyen_US
dc.titleLarge anharmonic effect and thermal expansion anisotropy of metal chalcogenides: The case of antimony sulfideen_US
dc.typeArticleen_US
dc.identifier.citationGan, Chee Kwan, Jian Rui Soh, and Yun Liu. "Large anharmonic effect and thermal expansion anisotropy of metal chalcogenides: The case of antimony sulfide." Phys. Rev. B 92, 235202 (December 2015). © 2015 American Physical Societyen_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Materials Science and Engineeringen_US
dc.contributor.mitauthorLiu, Yunen_US
dc.relation.journalPhysical Review Ben_US
dc.eprint.versionFinal published versionen_US
dc.type.urihttp://purl.org/eprint/type/JournalArticleen_US
eprint.statushttp://purl.org/eprint/status/PeerRevieweden_US
dc.date.updated2015-12-02T23:00:07Z
dc.language.rfc3066en
dc.rights.holderAmerican Physical Society
dspace.orderedauthorsGan, Chee Kwan; Soh, Jian Rui; Liu, Yunen_US
dc.identifier.orcidhttps://orcid.org/0000-0003-1630-4052
mit.licensePUBLISHER_POLICYen_US
mit.metadata.statusComplete


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