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dc.contributor.authorKoskinen, Pekka
dc.contributor.authorKit, Oleg
dc.date.accessioned2020-11-02T12:50:09Z
dc.date.available2020-11-02T12:50:09Z
dc.date.issued2010fi
dc.identifier.citationKoskinen, P., & Kit, O. (2010). Efficient approach for simulating distorted materials. <em>Physical Review Letters</em>, 105, 106401. <a href="https://doi.org/10.1103/PhysRevLett.105.106401">doi:10.1103/PhysRevLett.105.106401</a>fi
dc.identifier.otherTUTKAID_44573
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/72438
dc.description.abstractThe operation principles of nanoscale devices are based upon both electronic and mechanical properties of materials. Because these properties can be coupled, they need to be investigated simultaneously. At this moment, however, the electronic structure calculations with custom-made long-range mechanical distortions are impossible, or expensive at best. Here we present a unified formalism to solve exactly the electronic structures of nanomaterials with versatile distortions. We illustrate the formalism by investigating twisted armchair graphene nanoribbons with the least possible number of atoms. Apart from enabling versatile material distortions, the formalism is capable of reducing computational costs orders of magnitude in various areas of science and engineering.fi
dc.format.mimetypeapplication/pdf
dc.language.isoeng
dc.relation.ispartofseriesPhysical Review Letters
dc.rightsIn Copyright
dc.subject.othersimulointimenetelmätfi
dc.subject.otherhiilinanorakenteetfi
dc.titleEfficient approach for simulating distorted materialsfi
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-202011026464
dc.contributor.laitosFysiikan laitosfi
dc.contributor.laitosDepartment of Physicsen
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.date.updated2020-11-02T07:15:07Z
dc.description.reviewstatuspeerReviewed
dc.format.pagerange106401
dc.relation.issn0031-9007
dc.relation.volume105
dc.type.versionpublishedVersion
dc.rights.copyright© 2010 The American Physical Society
dc.rights.accesslevelopenAccessfi
dc.format.contentfulltext
dc.rights.urlhttp://rightsstatements.org/page/InC/1.0/?language=en
dc.relation.doi10.1103/PhysRevLett.105.106401


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