The red color of ruby (alpha-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 (C-3 symmetry) is needed to understand the cause of the color. We have analysed the Cr K-edge in alpha-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.
Ab initio calculation of the CrK edge in alpha-Al2O3 : Cr3+ / Gaudry, E.; Cabaret, D.; Sainctavit, Ph.; Brouder, Ch.; Mauri, F.; Rogalev, A.; Goulon, J.. - In: PHYSICA SCRIPTA. - ISSN 0031-8949. - T115:(2005), pp. 191-193.
Ab initio calculation of the CrK edge in alpha-Al2O3 : Cr3+
Mauri, F.;
2005
Abstract
The red color of ruby (alpha-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 (C-3 symmetry) is needed to understand the cause of the color. We have analysed the Cr K-edge in alpha-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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
