Hybrid functional study of nonlinear elasticity and internal strain in zinc-blende III-V materials

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dc.contributor.authorTanner, Daniel S. P.
dc.contributor.authorCaro, Miguel A.
dc.contributor.authorSchulz, Stefan
dc.contributor.authorO'Reilly, Eoin P.
dc.contributor.funderScience Foundation Irelanden
dc.contributor.funderSeventh Framework Programmeen
dc.date.accessioned2019-11-19T12:01:39Z
dc.date.available2019-11-19T12:01:39Z
dc.date.issued2019-01-10
dc.description.abstractWe investigate the elastic properties of selected zinc-blende III-V semiconductors. Using hybrid functional density functional theory, we calculate the second- and third-order elastic constants and first- and second-order internal strain tensor components for Ga, In, and Al containing III-V compounds. For many of these parameters, there are no available experimental measurements, and this work is the first to predict their values. The stricter convergence criteria for the calculation of higher-order elastic constants are demonstrated, and arguments are made based on this for extracting these constants via the calculated stresses, rather than the energies, in the context of plane-wave-based calculations. The calculated elastic properties are used to determine the strain regime at which higher-order elasticity becomes important by comparing the stresses predicted by a lower- and a higher-order elasticity theory. Finally, the results are compared with available experimental literature data and previous theory.en
dc.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.articleid013604en
dc.identifier.citationTanner, D.S., Caro, M.A., Schulz, S. and O'Reilly, E.P., 2019. Hybrid functional study of nonlinear elasticity and internal strain in zinc-blende III-V materials. Physical Review Materials, 3(1), (013604). DOI:10.1103/PhysRevMaterials.3.013604en
dc.identifier.doi10.1103/PhysRevMaterials.3.013604en
dc.identifier.eissn2475-9953
dc.identifier.endpage14en
dc.identifier.issued1en
dc.identifier.journaltitlePhysical Review Materialsen
dc.identifier.startpage1en
dc.identifier.urihttps://hdl.handle.net/10468/9072
dc.identifier.volume3en
dc.language.isoenen
dc.publisherAmerican Physical Societyen
dc.relation.projectinfo:eu-repo/grantAgreement/SFI/SFI Investigator Programme/15/IA/3082/IE/Multiscale Simulation and Analysis of emerging Group IV and III-V Semiconductor Materials and Devices/en
dc.relation.projectinfo:eu-repo/grantAgreement/SFI/SFI Starting Investigator Research Grant (SIRG)/13/SIRG/2210/IE/Shaping the electronic and optical properties of non- and semi-polar nitride-based semiconductor nanostructures/en
dc.relation.projectinfo:eu-repo/grantAgreement/EC/FP7::SP1::NMP/604416/EU/From atom-to-Device Explicit simulation Environment for Photonics and Electronics Nanostructures/DEEPENen
dc.relation.urihttps://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.3.013604
dc.rights© 2019 American Physical Societyen
dc.subjectZinc-blende III-Ven
dc.subjectElastic propertiesen
dc.subjectExperimental measurementsen
dc.titleHybrid functional study of nonlinear elasticity and internal strain in zinc-blende III-V materialsen
dc.typeArticle (peer-reviewed)en
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