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Persistent URL http://purl.org/net/epubs/work/26376
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Record Id 26376
Title Evaluation of TiO-2 force fields
Abstract A total of nine force fields for TiO(2) have been compared and evaluated using bulk lattice and surface energy minimization procedures. Calculated crystal properties of four polymorphs of TiO(2) (rustle, anatase, brookite and a high pressure phase TiO(2)(ii)) are presented, together with details of the energetics of the (100), (110) and (001) surfaces of rutile.
Organisation CCLRC
Keywords Physics
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Language English (EN)
Type Details URI(s) Local file(s) Year
Report DL Technical Reports DL-TR-96-001. 1996. DL-TR-96-001.pdf 1996