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|Title:||Optical Properties of the Group-IVB Refractory Metal Compounds|
|Authors:||GASCHE T.; AULUCK S.; WILLS J.m.|
|Citation:||Physical Review B Condensed Matter vol. 54 no. 3 p. 1673-1681|
|Type:||Articles in periodicals and books|
|Abstract:||We 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.|
|JRC Directorate:||Nuclear Safety and Security|
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