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We have calculated the reflectivity, electron energy loss and dielectric function for the carbides, nitrides and oxides of titanium, zirconium and hafnium in the sodium chloride structure using a linear-muffin-tin-orbital-methods in the atomic sphere approximation for the electronic structure. The optical properties were calculated from the electronic structure using the Kubo formalism. Our results agree well with experiments. Atom resolved partial state densities are used for analyzing the results and give a possible explanation as to why nonperfect samples have better optical selectivity than monocrystals.

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Authors: DELIN A, Uppsala University, Department of Physics (SE);GASCHE T, Uppsala University, Department of Physics (SE);JOHANSSON B, Uppsala University, Department of Physics (SE);BROOKS M S S, JRC Karlsruhe (DE)
Bibliographic Reference: Article: Physical Review (1995)
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