Fully analytic valence force field model for the elastic and inner elastic properties of diamond and zincblende crystals

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Tanner, Daniel S.P.
dc.contributor.author Caro, Miguel A.
dc.contributor.author Schulz, Stefan
dc.contributor.author O'Reilly, Eoin P.
dc.date.accessioned 2019-11-07T12:09:47Z
dc.date.available 2019-11-07T12:09:47Z
dc.date.issued 2019-09-30
dc.identifier.citation Tanner , D S P , Caro , M A , Schulz , S & O'Reilly , E P 2019 , ' Fully analytic valence force field model for the elastic and inner elastic properties of diamond and zincblende crystals ' Physical Review B , vol. 100 , no. 9 , 094112 . https://doi.org/10.1103/PhysRevB.100.094112 en
dc.identifier.issn 2469-9950
dc.identifier.issn 2469-9969
dc.identifier.other PURE UUID: f24f0c1a-df0c-49b1-bf40-c5af8f0bd7e5
dc.identifier.other PURE ITEMURL: https://research.aalto.fi/en/publications/fully-analytic-valence-force-field-model-for-the-elastic-and-inner-elastic-properties-of-diamond-and-zincblende-crystals(f24f0c1a-df0c-49b1-bf40-c5af8f0bd7e5).html
dc.identifier.other PURE LINK: http://www.scopus.com/inward/record.url?scp=85073246936&partnerID=8YFLogxK
dc.identifier.other PURE FILEURL: https://research.aalto.fi/files/38301486/PhysRevB.100.094112.pdf
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/41190
dc.description.abstract Using a valence force field model based on that introduced by Martin, we present three related methods through which we analytically determine valence force field parameters. The methods introduced allow easy derivation of valence force field parameters in terms of the Kleinman parameter ζ and bulk properties of zincblende and diamond crystals. We start with a model suited for covalent and weakly ionic materials, where the valence force field parameters are derived in terms of ζ and the bulk elastic constants C11, C12, and C44. We show that this model breaks down as the material becomes more ionic and specifically when the elastic anisotropy factor A=2C44/(C11-C12)>2. The analytic model can be stabilized for ionic materials by including Martin's electrostatic terms with effective cation and anion charges in the valence force field model. Inclusion of effective charges determined via the optical phonon mode splitting provides a stable model for all but two of the materials considered (zincblende GaN and AlN). A stable model is obtained for all materials considered by also utilizing the inner elastic constant E11 to determine the magnitude of the effective charges used in the Coulomb interaction. Test calculations show that the models describe well structural relaxation in superlattices and alloys and reproduce key phonon band structure features. en
dc.format.mimetype application/pdf
dc.language.iso en en
dc.publisher American Physical Society
dc.relation.ispartofseries Physical Review B en
dc.relation.ispartofseries Volume 100, issue 9 en
dc.rights openAccess en
dc.subject.other Electronic, Optical and Magnetic Materials en
dc.subject.other Condensed Matter Physics en
dc.subject.other 114 Physical sciences en
dc.subject.other 213 Electronic, automation and communications engineering, electronics en
dc.subject.other 214 Mechanical engineering en
dc.title Fully analytic valence force field model for the elastic and inner elastic properties of diamond and zincblende crystals en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.contributor.department Tyndall National Institute
dc.contributor.department Microsystems Technology
dc.contributor.department University College Cork
dc.contributor.department Department of Electrical Engineering and Automation en
dc.contributor.department Department of Applied Physics en
dc.subject.keyword acoustic phonons
dc.subject.keyword chemical bonding
dc.subject.keyword compressive strength
dc.subject.keyword crystal binding
dc.subject.keyword crystal structure
dc.subject.keyword elastic deformation
dc.subject.keyword elastic modulus
dc.subject.keyword elasticity
dc.subject.keyword epitaxial strain
dc.subject.keyword mechanical deformation
dc.subject.keyword optical phonons
dc.subject.keyword poisson ratio
dc.subject.keyword shear deformation
dc.subject.keyword strain
dc.subject.keyword structural properties
dc.subject.keyword Electronic, Optical and Magnetic Materials
dc.subject.keyword Condensed Matter Physics
dc.subject.keyword 114 Physical sciences
dc.subject.keyword 213 Electronic, automation and communications engineering, electronics
dc.subject.keyword 214 Mechanical engineering
dc.identifier.urn URN:NBN:fi:aalto-201911076195
dc.identifier.doi 10.1103/PhysRevB.100.094112
dc.type.version publishedVersion

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