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dc.contributor.authorGASCHE T.en_GB
dc.contributor.authorAULUCK S.en_GB
dc.contributor.authorWILLS J.m.en_GB
dc.identifier.citationPhysical Review B Condensed Matter vol. 54 no. 3 p. 1673-1681en_GB
dc.description.abstractWe have calculated ab initio the direct interband electric dipole transitions of the carbides, nitrides and oxides of Ti, Zr and Hf in the rocksalt structure using the full-potential linear muffin-tin orbital method. The dipole matrix elements are calculated explicitly. Our results are in extraordinaryly good agreement with experiment. The optical spectra are analysed and we explain the origin of the different structures in the spectra in terms of the calculated electronic structure. We also discuss the trends in the optical properties as the metal and non-metal atom types are changes and how these trends relate to general concepts such as band filling, nuclear charge, and bandwith.en_GB
dc.description.sponsorshipJRC.E-Institute for Transuranium Elements (Karlsruhe)en_GB
dc.titleOptical Properties of the Group-IVB Refractory Metal Compoundsen_GB
dc.typeArticles in periodicals and booksen_GB
JRC Directorate:Nuclear Safety and Security

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