Multiplet structures of tetrahedrally coordinated Cr[sup 4+] and Cr[sup 5+] in Y[sub 3]Al[sub 5]O[sub 12]

Ishii, Takugo; Ogasawara, Kazuyoshi; Adachi, Hirohiko; Tanaka, Isao
April 2001
Applied Physics Letters;4/9/2001, Vol. 78 Issue 15, p2154
Academic Journal
Multiplet structures of tetrahedrally coordinated Cr[sup 4+] and Cr[sup 5+] in Y[sub 3]Al[sub 5]O[sub 12] (yttrium aluminum garnet) were calculated with use of the ab initio electronic-structure calculation method. The calculated absorption spectrum of Cr[sup 4+] showed that two bands at the near-infrared and visible spectral regions originated from the same [sup 3]T[sub 1] parent multiplet term. The calculated levels originating from Cr[sup 5+] in the near-infrared region overlapped with the levels originating from Cr[sup 4+]. Both the lowest-spin-allowed transitions of Cr[sup 4+] and Cr[sup 5+] were revealed to have the same polarization dependence. The result indicated that confusion on the assignment of the peaks could be ignored if the Cr[sup 5+] state really exists.


Related Articles

  • Electronic structure of molecular crystals containing edge dislocations. Kuklja, Maija M.; Kunz, A. Barry // Journal of Applied Physics;5/1/2001, Vol. 89 Issue 9, p4962 

    An attempt to model the electronic structure of molecular crystals containing an edge dislocation at the ab initio Hartree-Fock level is performed. The experimentally determined configurations for edge-type dislocations with the Burgers vector [001] in crystalline cyclotrimethylene trinitramine...

  • Photoluminescence properties of the Eu[sup 3+] activator ion in the TiO[sub 2] host matrix. Conde-Gallardo, A.; García-Rocha, M.; Hernández-Calderón, I.; Palomino-Merino, R. // Applied Physics Letters;5/28/2001, Vol. 78 Issue 22, p3436 

    Titania (TiO[sub 2]) is employed as a host for the Eu[sup 3+] activator ion. Thin films were produced by the sol-gel method on silicon and corning glass substrates and, depending on the nature of the substrate, they present different crystalline structure. The films show an intense red...

  • Electronic Structure and Optical Properties of the Surface F-Centers in MgO: A Theoretical Analysis by DFT Approach. Avdeev, V. I.; Zhidomirov, G. M. // Journal of Structural Chemistry;Nov/Dec2003, Vol. 44 Issue 6, p918 

    Electronic structure of Mg9O9 and Mg9O8 clusters modeling nano-crystalline powders of magnesium oxide has been analyzed within the frames of the density functional theory (DFT). In the framework of time-dependent DFT method (TD-DFT), the relationship between the surface and bulk properties of...

  • Structural quantum effects and three-centre two-electron bonding in CH... Marx, Dominik; Parrinello, Michele // Nature;5/18/1995, Vol. 375 Issue 6528, p216 

    Examines the quantum effects of the nuclei and three-center two-electron bonding in protonated methane using ab initio electronic structure calculations. Formation of protonated methane as by-product of protonating saturated hydrocarbons with superacids; Determination of the structure of...

  • The structure and stability of B[sub n]H[sup +] clusters. Ricca, Alessandra; Bauschlicher Jr., Charles W. // Journal of Chemical Physics;2/8/1997, Vol. 106 Issue 6, p2317 

    Discusses the use of ab initio calculations to obtain geometrical and electronic structure information about boron (B)-hydrogen (H) clusters. Planar or pseudo-planar geometries of the clusters; Validity of the assumed lowest spin multiplicity; Tendency of computed results to fall between the...

  • Geometric and electronic structures of metal-substituted fullerenes C[sub 59]M (M = Fe, Co, Ni,... Changgeng, Ding; Jinlong, Yang // Journal of Chemical Physics;11/8/1999, Vol. 111 Issue 18, p8481 

    Focuses on the geometric and electronic structures of metal-substituted fullerenes using the local spin density formalism. Stability of clusters in the cage structure; Large deformation of the fullerene network due to the substituted metal atom; Predicted vertical ionization potentials and...

  • Calculation of the total energy per unit cell and of the band structures of the five nucleotide... Zhang, M.-L.; Miao, M.S. // Journal of Chemical Physics;11/8/1999, Vol. 111 Issue 18, p8696 

    Discusses the employment of all-electron first-principles total energy electronic structure calculations for single chains of four nucleotide base stacks in the DNA B conformation. Use of local-density approximation within a helical band structure approach; Total energies per unit cell as a...

  • A theoretical study of the electronic structure and spectroscopic properties of the low-lying... Ornellas, Fernando R.; Iwata, Suehiro // Journal of Chemical Physics;11/1/1997, Vol. 107 Issue 17, p6782 

    Describes a theoretical study of the electronic structure and spectroscopic properties of the low-lying electronic states of the molecules SiB. Use of correlated consistent valence quadruple-zeta atomic functions; Dissociation and excitation energies and dipole moment functions.

  • Density functional theory analysis of the local chemical bonds in the periodic tantalum dichalcogenides TaX[sub 2] (X=S, Se, Te). Doublet, M.-L.; Remy, S.; Lemoigno, F. // Journal of Chemical Physics;10/8/2000, Vol. 113 Issue 14 

    Studies the electronic structure of layered tantalum dichalcogenides using linear muffin tin orbitals-atomic sphere approximation and Amsterdam density functional for band programs. Band structures; Density of states; Crystal orbitals Hamiltonian populations; Atomic charge calculations;...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics