Structural effects and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mn>4</mml:mn><mml:mi>f</mml:mi><mml:mtext>−</mml:mtext><mml:mn>5</mml:mn><mml:mi>d</mml:mi></mml:mrow></mml:math>transition shifts induced by La codoping in Ce-doped yttrium aluminum garnet: First-principles study

Muñoz‐García, Ana B.; Pascual, José Luis; Barandiarán, Zoila; Seijo, Luis

doi:10.1103/physrevb.82.064114

Cited by 56 publications

(30 citation statements)

References 47 publications

(46 reference statements)

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“…This picture is totally different to the case of the 14 where the relative stabilization of the 5d 1 centroid dominates the red shift and the increment of the ligand field splitting of the 5d shell enhances it, in spite of the fact that both Ga-codoping and La-codoping produce anisotropic expansions around Ce Y defects. Next, we discuss the reason for this difference.…”

Section: Electronic Structurementioning

confidence: 60%

Structural, electronic, and spectroscopic effects of Ga codoping on Ce-doped yttrium aluminum garnet: First-principles study

Muñoz‐García

Seijo

2010

Phys. Rev. B

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Periodic boundary conditions density-funcional theory and embedded cluster wave function theory calculations performed on Ga-doped and Ce,Ga-codoped yttrium aluminum garnet (YAG) Y 3 Al 5 O 12 , allowed for the determination of the atomistic structures of these materials when Ga substitutes for Al in octahedral and tetrahedral sites and Ce substitutes for Y, as well as for the shifts of the local excited states of main character Ce-4f 1 , Ce-5d 1 , and Ce-6s 1 induced by Gacodoping. The experimental blue shift experienced by the lowest Ce 4f → 5d absorption upon Ga-codoping has been reproduced and it has been found to be caused by the reduction of the effective ligand splitting of the 5d 1 manifold, which is due to Ga forcing an anisotropic expansion of the surroundings of Ce. The effects of Ga on the energy centroids of the 4f 1 and 5d 1 configurations are negligible. The direct electronic effects of Ga are insignificant and all effects of Ga-codoping are a consequence of the geometrical distortions it causes. This picture corresponds to a simple model under use and it contrasts with the case of La-codoping, where the direct electronic effects of La and the centroid energy shift are responsible for the red shift. The reason for such a different behavior could lie in the distance between the dopant and the Ce impurity, which is shorter for Ce,La:YAG than for Ce,Ga:YAG.

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Section: Electronic Structurementioning

confidence: 60%

Structural, electronic, and spectroscopic effects of Ga codoping on Ce-doped yttrium aluminum garnet: First-principles study

Muñoz‐García

Seijo

2010

Phys. Rev. B

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“…In these circumstances, a high-level first-principles study can be expected to be useful for elucidation since it can provides information on the local structure around the dopant Ce 3+ , the energy levels involved in 4f→5d transitions, and thus their mutual dependence, which has been applied successfully to analogous problems in a number of recent works. [10][11][12][13] In the present study, we have first performed DFT-PBE calculations on the detailed structural properties of CaF 2 :Ce 3+ with local charge compensation using the periodic supercell model. The charge-compensated cerium centers considered in this work are C 4v F i (100), C 3v F i (111), and C s F i (210), with an interstitial fluoride as charge compensator, and …”

Section: Introductionmentioning

confidence: 99%

First-Principles Study on Structural Properties and 4f → 5d Transitions of Locally Charge-Compensated Ce³⁺ in CaF₂

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et al. 2012

J. Phys. Chem. C

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The structural properties and 4f→5d transitions of Ce From the present calculations, we conclude that the 5d 1 level missing in the low-temperature absorption spectrum of the tetragonal Ce center with F i compensation is the second-lowest one, and the absorption to this level is overshadowed by an adjacent band usually assigned to Ce clusters and thus was not observed in experiments. We also assign the two closely-spaced absorption lines around 3118.5 Å observed in experiments to the lowest two

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“…Wave function based embedded-cluster calculations on the manifolds of excited states of the most stable double defects found in this paper, aimed at finding why La-codoping produces a red shift of the Ce luminescence, have been reported elsewhere. 25 The methodological details are presented in Sec. II, the results on the materials with single substitutional defects, Ce:YAG and La:YAG, are shown and discussed in Sec.…”

Section: Introductionmentioning

confidence: 99%

Ce and La Single- and Double-Substitutional Defects in Yttrium Aluminum Garnet: First-Principles Study

Muñoz‐García

Seijo

2011

J. Phys. Chem. A

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The atomistic structure, energetics, and electronic structure of single substitutional Ce and La defects and double substitutional Ce-La defects in Ce,La-codoped yttrium aluminum garnet (YAG) Y 3 Al 5 O 12 have been studied by means of first-principles periodic boundary conditions density-functional theory calculations. Single substitution of Y by Ce or by La produces atomistic expansions around the impurities which are significantly smaller than the ionic radii mismatches and the overall lattice distortions are found to be confined within their second coordination spheres.In double substitutional defects, the impurities tend to be as close as possible. La-codoping Ce:YAG provokes an anisotropic expansion around Ce defects. The Ce impurity introduces 4f occupied states in the 5.0 eV computed gap of YAG, peaking 0.25 eV above the top of the valence band, and empty 4f , 5d, and 6s states starting at 3.8 eV in the gap and spreading over the conduction band.La-codoping produces very small effects on the electronic structure of Ce:YAG, the most visible one being the decrease of covalent bonding with one of the oxygen atoms, which shifts 0.05Å away from Ce and gets 0.04Å closer to La in the most stable Ce-La double substitutional defect.

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Structural effects and4f−5dtransition shifts induced by La codoping in Ce-doped yttrium aluminum garnet: First-principles study

Cited by 56 publications

References 47 publications

Structural, electronic, and spectroscopic effects of Ga codoping on Ce-doped yttrium aluminum garnet: First-principles study

Structural, electronic, and spectroscopic effects of Ga codoping on Ce-doped yttrium aluminum garnet: First-principles study

First-Principles Study on Structural Properties and 4f → 5d Transitions of Locally Charge-Compensated Ce³⁺ in CaF₂

Ce and La Single- and Double-Substitutional Defects in Yttrium Aluminum Garnet: First-Principles Study

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Structural effects and4f−5dtransition shifts induced by La codoping in Ce-doped yttrium aluminum garnet: First-principles study

Cited by 56 publications

References 47 publications

Structural, electronic, and spectroscopic effects of Ga codoping on Ce-doped yttrium aluminum garnet: First-principles study

Structural, electronic, and spectroscopic effects of Ga codoping on Ce-doped yttrium aluminum garnet: First-principles study

First-Principles Study on Structural Properties and 4f → 5d Transitions of Locally Charge-Compensated Ce3+ in CaF2

Ce and La Single- and Double-Substitutional Defects in Yttrium Aluminum Garnet: First-Principles Study

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First-Principles Study on Structural Properties and 4f → 5d Transitions of Locally Charge-Compensated Ce³⁺ in CaF₂