Luminescence of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="italic">F</mml:mi></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:math>centers in CaO crystals under pulsed-laser excitation

Park, J. L.; Chen, Y.; Williams, Gwyn; Williams, Richard; Pogatshnik, G. J.

doi:10.1103/physrevb.43.11991

Cited by 10 publications

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“…Having verified that the GW approach is able to properly describe the electronic structure of bulk MgO, CaO, and ZnO, we turn our attention to the oxygen vacancy-containing systems for which the resulting F and F + centers are well-characterized experimentally 23,[39][40][41] as well as by means of embedded cluster calculations with sophisticated configuration interaction wave functions. [18][19][20] Table II summarizes the results for the lowest excitations of both F and F + centers as predicted from the various levels of theory considered in the present work.…”

Section: Resultsmentioning

confidence: 98%

Prediction of optical properties ofFcenters in oxides from quasiparticle excitations

et al. 2012

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Electrons trapped at the cavity of oxygen vacancies on MgO, CaO, and ZnO have important physical and chemical properties. In particular they exhibit well-defined spectroscopic features. Here, these are investigated by means of the self-consistent many-body perturbation theory-based GW method, using periodic models and reasonably large supercells. The excitations predicted from the quasiparticle band structure calculations are in good agreement with experiment and with calculations from embedded cluster models, thus opening the way to interpret spectroscopic features of point defects in oxides and materials that cannot be represented by embedded clusters.

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Section: Resultsmentioning

confidence: 98%

Prediction of optical properties ofFcenters in oxides from quasiparticle excitations

et al. 2012

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“…12 Optical absorption and emission spectra of both F and F + centers in CaO have also been extensively studied experimentally. [13][14][15][16][17][18][19] The optical absorption energies observed for F center ͑3.1 eV͒ and F + center ͑3.7 eV͒ correspond to 1 A 1g → 1 T 1u and 2 A 1g → 2 T 1u transitions, respectively. Optical excitation of these centers induces luminescence at 2.1 and 3.3 eV, respectively, for F and F + centers.…”

Section: Introductionmentioning

confidence: 99%

Optical absorption and luminescence energies of F centers in CaO from ab initio embedded cluster calculations

Carrasco

Sousa²,

Illas³

et al. 2006

The Journal of Chemical Physics

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We calculated the optical absorption and luminescence energies of electrons trapped at oxygen vacancies in CaO using a consistent embedded cluster method which accounts for the long-range polarization effects and partial covalence of CaO. Optical absorption and luminescence energies of neutral (F center) and positively charged (F+ center) vacancies are calculated by means of time dependent density functional theory using the B3LYP exchange-correlation density functional. Our results demonstrate that using large basis sets to describe a diffuse nature of excited states, and properly accounting for long-range polarization induced by charged and excited defect states, is crucial for accurate predictions of optical excitation and luminescence energies of these defects.

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A review of the optical properties of anion lattice vacancies, and electrical conduction in α-Al2O3: their relation to radiation-induced electrical degradation

Evans¹

1995

Journal of Nuclear Materials

216

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Luminescence ofF+centers in CaO crystals under pulsed-laser excitation

Cited by 10 publications

References 20 publications

Prediction of optical properties ofFcenters in oxides from quasiparticle excitations

Prediction of optical properties ofFcenters in oxides from quasiparticle excitations

Optical absorption and luminescence energies of F centers in CaO from ab initio embedded cluster calculations

A review of the optical properties of anion lattice vacancies, and electrical conduction in α-Al2O3: their relation to radiation-induced electrical degradation

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