Title: Optical Properties of the Group-IVB Refractory Metal Compounds
Citation: Physical Review B Condensed Matter vol. 54 no. 3 p. 1673-1681
Publication Year: 1996
JRC N°: JRC14031
URI: http://publications.jrc.ec.europa.eu/repository/handle/JRC14031
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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