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Electronic and structural properties of TiB 2: Bulk, surface, and nanoscale effects

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dc.contributor.author Volonakis, G en
dc.contributor.author Tsetseris, L en
dc.contributor.author Logothetidis, S en
dc.date.accessioned 2014-03-01T02:01:09Z
dc.date.available 2014-03-01T02:01:09Z
dc.date.issued 2011 en
dc.identifier.uri http://hdl.handle.net/123456789/29156
dc.subject Electronic Properties en
dc.subject First Principle en
dc.subject first-principles calculation en
dc.subject Structural Properties en
dc.subject Titanium en
dc.title Electronic and structural properties of TiB 2: Bulk, surface, and nanoscale effects en
heal.type journalArticle en
heal.identifier.primary 10.1016/j.mseb.2010.03.063 en
heal.identifier.secondary http://dx.doi.org/10.1016/j.mseb.2010.03.063 en
heal.publicationDate 2011 en
heal.abstract Titanium diboride (TiB2), is a widely used hard material that comprises graphene-like layers of B and intercalated Ti atoms. Here we report the results of extensive first-principles calculations on key properties of bulk TiB2, TiB2 surfaces, and TiB2 nanocrystals (NCs). The computational approach is first validated based on the agreement between calculated structural and electronic properties of bulk TiB2 and en
heal.journalName Materials Science and Engineering B-advanced Functional Solid-state Materials en
dc.identifier.doi 10.1016/j.mseb.2010.03.063 en


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