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Pontnau, J.; Adde, R.

doi:10.1103/physrevb.14.3778

Cited by 12 publications

(4 citation statements)

References 43 publications

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“…7 The need for more drastic conditions for the formation of Y(III)-Cr(IV) pyrochlore could also explain the shift of the pyrochlore crystallization to higher temperature as the Cr content increased. Following the studies performed in Cr(IV)-doped corundum, 18 the trigonal distortion splits the 3 T 1 (t 2g 2 ) ground state triplet for octahedral symmetry into a doublet and a 3 A 2 level leaving the latter as the ground state, which produced the observed ESR features. This interpretation also explains the optical absorption spectrum of the sample given in Fig.…”

Section: (3) Chromium Oxidation State and Localization Of Cr Ions In mentioning

confidence: 91%

Preparation through Aerosols of Cr‐Doped Y₂Sn₂O₇ (Pyrochlore) Red‐Shade Pigments and Determination of the Cr Oxidation State

López-Navarrete

Orera

Lázaro

et al. 2004

Journal of the American Ceramic Society

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A method for the preparation of Cr-doped Y 2 Sn 2 O 7 powders based on the pyrolysis of aerosols generated from aqueous salt solutions of the corresponding metal cations is reported. These powders yielded Cr-doped pyrochlore red-shade pigments on calcination in the absence of fluxes at lower temperature (900°-1100°C) than that involved in the traditional ceramic method (1400°C). This process resulted in pigment particles with spherical shape and broad size distribution (<10 m) not requiring milling. The oxidation state of the Cr ions dissolved in the pyrochlore lattice has also been analyzed by using XPS and ESR spectroscopies and ac magnetic susceptibility measurements finding that the color observed for this material is due to Cr(IV) ions, most probably occupying the distorted octahedral position of Sn(IV).

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Section: (3) Chromium Oxidation State and Localization Of Cr Ions In mentioning

confidence: 91%

Preparation through Aerosols of Cr‐Doped Y₂Sn₂O₇ (Pyrochlore) Red‐Shade Pigments and Determination of the Cr Oxidation State

López-Navarrete

Orera

Lázaro

et al. 2004

Journal of the American Ceramic Society

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“…In the previous paper, EPR data were presented, affording the determination of the ground-state spin-Hamiltonian parameters to unprecedented precision, warranting the employment of a more general electronic basis set to model the data. This may be achieved either by further parametrization of the effective orbital angular momentum, ,,, or enlarging the basis set to include all 45 states of the 3d 2 configuration. To this end, we have made use of the program LIGFIELD, which allows one to construct ligand field matrices, in the framework of the AOM.…”

Section: The Hamiltonian For the Systemmentioning

confidence: 99%

Structure and Bonding of the Vanadium(III) Hexa-Aqua Cation. 2. Manifestation of Dynamical Jahn−Teller Coupling in Axially Distorted Vanadium(III) Complexes

Tregenna‐Piggott

Carver

2004

Inorg. Chem.

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Ground-state spin-Hamiltonian parameters, magnetic data, and electronic Raman spectra of hexacoordinate vanadium(III) complexes are calculated with consideration to the ((3)A (3)E) e vibronic interaction and compared to experimental data. It is shown that the zero-field-splitting of the (3)A(g) (S(6)) ground term may be reduced significantly by the dynamical Jahn-Teller effect, particularly when the pi-anisotropy of the metal-ligand bonding interaction is significant, and the energy of the Jahn-Teller active vibration is comparable to the diagonal axial field. The dynamical Jahn-Teller effect may also give rise to a significant enhancement in the Raman intensity of overtones and higher harmonics of Jahn-Teller active vibrations, when the energies of these transitions fall in the proximity of intra-(3)T(1g) (O(h)) electronic Raman transitions. A simple method of conducting vibronic coupling calculations is described, employing ligand field matrices generated by angular overlap model calculations, which may in principle be applied to any transition metal complex.

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“…These are confirmed by the facts that experimental spectra of Cr 4+ and V 3+ in ¡-Al 2 O 3 are well described by assuming these cations to occupy the distorted octahedral symmetry sites. [23][24][25] Since TM ion substitutes Al site, the structure thus should be relaxed to be more stable. We prepare a 2 © 2 © 2 rhombohedral supercell (80 atoms/cell) including one TM per super cell.…”

Section: Qsgw Calculations Of Crmentioning

confidence: 99%

Quasiparticle Self-Consistent GW Analysis of Excited States and Model Construction of 3d2 Luminescent Centers in α-Aluminum Oxide

Saito,

Suzuki,

Sato

et al. 2023

Mater. Trans.

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Cr 4+ -doped crystals are promising materials for infrared solid laser applications. In order to choose proper host materials of Cr 4+ from the wide variety of crystals, multiplet energy levels of Cr 4+ should be evaluated without experimental information. A newly developed firstprinciples method for determining the mean-field Hamiltonian of the localized luminescent center based on quasiparticle self-consistent GW was applied to 3d 2 transition metal ions (Cr 4+ and V 3+ ) in ¡-Al 2 O 3 . Our method gave good agreement with the effective Coulomb parameters and crystal-field parameters estimated from experimental data. Multiplet energy structures were therefore well reproduced by our method. These results show the possibility of designing new laser host materials within the framework of the first-principles calculations.

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Analysis of the ground-state spin-Hamiltonian parameters and electric field effect for the3d2ions (V3

Cited by 12 publications

References 43 publications

Preparation through Aerosols of Cr‐Doped Y₂Sn₂O₇ (Pyrochlore) Red‐Shade Pigments and Determination of the Cr Oxidation State

Preparation through Aerosols of Cr‐Doped Y₂Sn₂O₇ (Pyrochlore) Red‐Shade Pigments and Determination of the Cr Oxidation State

Structure and Bonding of the Vanadium(III) Hexa-Aqua Cation. 2. Manifestation of Dynamical Jahn−Teller Coupling in Axially Distorted Vanadium(III) Complexes

Quasiparticle Self-Consistent <i>GW</i> Analysis of Excited States and Model Construction of 3<i>d</i><sup>2</sup> Luminescent Centers in α-Aluminum Oxide

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Analysis of the ground-state spin-Hamiltonian parameters and electric field effect for the3d2ions (V3

Cited by 12 publications

References 43 publications

Preparation through Aerosols of Cr‐Doped Y2Sn2O7 (Pyrochlore) Red‐Shade Pigments and Determination of the Cr Oxidation State

Preparation through Aerosols of Cr‐Doped Y2Sn2O7 (Pyrochlore) Red‐Shade Pigments and Determination of the Cr Oxidation State

Structure and Bonding of the Vanadium(III) Hexa-Aqua Cation. 2. Manifestation of Dynamical Jahn−Teller Coupling in Axially Distorted Vanadium(III) Complexes

Quasiparticle Self-Consistent <i>GW</i> Analysis of Excited States and Model Construction of 3<i>d</i><sup>2</sup> Luminescent Centers in α-Aluminum Oxide

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Product

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About

Preparation through Aerosols of Cr‐Doped Y₂Sn₂O₇ (Pyrochlore) Red‐Shade Pigments and Determination of the Cr Oxidation State

Preparation through Aerosols of Cr‐Doped Y₂Sn₂O₇ (Pyrochlore) Red‐Shade Pigments and Determination of the Cr Oxidation State