Ab Initio Calculation of the Cr K Edge in alpha-Al2O3:Cr3+

Abstract : The red color of ruby (-Al2O3:Cr3+) is assigned to transitions between 3d states of the chromium ion. A precise description of the structural and electronic environment of the Cr3+ ion in its slightly distorted octahedral site (C3 symmetry) is needed to understand the cause of the color. We have analysed the Cr K-edge in -Al2O3:Cr3+with a reciprocal space approach that allows the computation of self-consistent spin polarized charge density for large unit cells, beyond the traditional “muffin-tin” approximation. Structural and electronic information is deduced from the calculation.
Type de document :
Article dans une revue
Physica Scripta, IOP Publishing, 2005, 115, pp.191-193
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Contributeur : Sylvia Deplanque <>
Soumis le : mercredi 29 mars 2006 - 16:03:19
Dernière modification le : lundi 9 avril 2018 - 12:40:10


  • HAL Id : hal-00021943, version 1



Emilie Gaudry, D. Cabaret, Ph. Sainctavit, Ch. Brouder, Francesco Mauri, et al.. Ab Initio Calculation of the Cr K Edge in alpha-Al2O3:Cr3+. Physica Scripta, IOP Publishing, 2005, 115, pp.191-193. 〈hal-00021943〉



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