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Andriessen, J.; Kolk, Erik van der; Dorenbos, P.

doi:10.1103/physrevb.76.075124

Cited by 52 publications

(43 citation statements)

References 36 publications

(35 reference statements)

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“…First-principles (ab-initio) calculations of the electronic structure of the 4f N and 4f N −1 5d configurations of lanthanide ions in solids are now becoming common [21,24,20,25]. Ishii, Ogasawara and co-workers [40,41,42,20,43] have applied the DV-Xα method for ions across the entire lanthanide series.…”

Section: Extracting Parameters From Ab-initio Calculationsmentioning

confidence: 99%

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Spectroscopy of High‐Energy States of Lanthanide Ions

Reid

Frank

et al. 2010

Eur J Inorg Chem

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We discuss recent progress and future prospects for the analysis of the 4f N −1 5d excited states of lanthanide ions in host materials. We demonstrate how ab-initio calculations for Ce 3+ in LiYF 4 may be used to estimate crystal-field and spin-orbit parameters for the 4f 1 and 5d 1 configurations. We show how excited-state absorption may be used to probe the electronic and geometric structure of the 4f N −1 5d excited states in more detail and we illustrate the possibilities with calculations for Yb 2+ ions in SrCl 2 .

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Section: Extracting Parameters From Ab-initio Calculationsmentioning

confidence: 99%

“…It is now possible to make reasonably accurate ab-initio calculations for the 4f N and 4f N −1 5d configurations of lanthanide ions in crystals [20,21,22,23,24,25]. This raises the possibility of determining crystal-field and other parameters from such calculations.…”

Section: Introductionmentioning

confidence: 99%

Spectroscopy of High‐Energy States of Lanthanide Ions

Reid

Frank

et al. 2010

Eur J Inorg Chem

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“…The structure The optical density in the energy range of 3.5-5.5 eV depends on the concentration of Ce 3+ ions. Figure 3 shows the energy position of the d states of the Ce 3+ ion in LaBr 3 : Ce according to experimental data obtained in [4] and calculations presented in [7]. We note their good correlation with the measured absorp tion spectrum.…”

Section: Discussion Of the Experimental Resultsmentioning

confidence: 66%

“…Shown also is the energy position of the d states of the Ce 3+ ion in LaBr 3 : Ce at T = 10 K according to the experimental data [4] and calculations [7]. maximum at 550 nm (2.25 eV, FWHM = 0.8 eV).…”

Section: Discussion Of the Experimental Resultsmentioning

confidence: 99%

“…Owing to the high energy resolution and good radiation resistance, these crystals can be used in spectrometry and various medical applications [1][2][3]. The mechanism of the formation of scintillation pulses in these crystals has been studied in sufficient detail due to investigations of the luminescence under excitation of different types, as well as due to research in electronic excitation energy transfer to Ce 3+ impu rity centers [4][5][6][7]. At present, the main problem is to investigate the energy nonproportionality of the light yield in the gamma ray spectral range and, especially, in the X ray region of the spectrum [8,9].…”

Section: Introductionmentioning

confidence: 99%

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Luminescence of LaBr3: Ce,Hf crystals under photon excitation in the ultraviolet, vacuum ultraviolet, and X-ray ranges

2014

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Abstract-This study has been carried out using synchrotron radiation, time resolved luminescence ultraviolet and vacuum ultraviolet spectroscopy, optical absorption spectroscopy, and thermal activation spectroscopy. It has been found that, in scintillation spectrometric crystals LaBr 3 : Ce,Hf characterized by a low hygroscopicity, along with Ce 3+ centers in regular lattice sites, there are Ce 3+ centers located in the vicinity of the defects of the crystal structure. It has also been found that the studied crystals exhibit photoluminescence (PL) of new point defects responsible for a broad band at wavelengths of 500-600 nm in the PL spectra. The minimum energy of interband transitions in LaBr 3 is estimated as E g ~ 6.2 eV. The effect of multiplication of electronic excitations has been observed in the range of PL excitation energies higher than 13 eV (more than 2E g ). Thermal activation studies have revealed channels of electronic excitation energy transfer to Ce 3+ impurity centers.

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Assessment of First‐Principles and Semiempirical Methodologies for Absorption and Emission Energies of Ce³⁺‐Doped Luminescent Materials

Jia

Poncé

Miglio

et al. 2017

Advanced Optical Materials

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Abstract:In search of a reliable methodology for the prediction of light absorption and emission of Ce 3+ -doped luminescent materials, thirteen representative materials are studied with first-principles and semi-empirical approaches. In the first-principles approach, that combines constrained density-functional theory and ∆SCF, the atomic positions are obtained for both ground and excited states of the Ce 3+ ion. The structural information is fed into Dorenbos' semi-empirical model. Absorption and emission energies are calculated with both methods and compared with experiment. The first-principles approach matches experiment within 0.3 eV, with two exceptions at 0.5 eV. In contrast, the semi-empirical approach does not perform as well (usually more than 0.5 eV error). The general applicability of the present first-principles scheme, with an encouraging predictive power, opens a novel avenue for crystal site engineering and high-throughput search for new phosphors and scintillators. 2The 4f→5d transition of Ce 3+ ion has been widely used in the design of efficient luminescent systems such as white LED phosphors, scintillators and laser materials due to its spin-allowed character and its tunability as a function of the host material. [1-6] Until now, most of the efforts to find new hosts relied on trial and error. An accurate and efficient methodology to design new materials would be a remarkable achievement. With this idea in mind, a semi-empirical model has been proposed by Dorenbos, to describe Ce 3+ luminescence in inorganic compounds. [7] This semi-empirical model provides correct general trend for absorption.Unfortunately, it suffers from several drawbacks. First, its quantitative predictions rely on some fitting parameters, which have been determined only for oxide, nitride and fluoride materials at present.[6] Second, the semi-empirical model fails to predict the emission energy and Stokes shift. This limitation is due to missing experimental relaxed structure configurations in the excited state. These two shortcomings result in limited accuracy and scope of the semi-empirical approach.In a recent paper, we have explored a first-principles alternative to overcome the drawbacks of Dorenbos' semi-empirical model. [8] The successful quantitative description of the neutral excitation, emission energy and Stokes shift in two Ce 3+ -doped lanthanum silicate nitrides has been realized. Our approach is based on constrained density functional theory (CDFT) and the ∆SCF methods, following the early work by Marsman. [9] Recently, Canning and co-authors used CDFT to identify several promising hosts for efficient scintillators, but they did not study the emission and Stokes shifts. [10] In the present work, we assess the generality and accuracy of the proposed theoretical method, and compare it with Dorenbos' semi-empirical model. To do so, firstly we study from first principles the absorption, emission and Stokes shift of a set of thirteen representative Ce 3+ -doped materials that include oxides, nitrides and halid...

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Lattice relaxation study of the4f−5dexcitation ofCe3+-doped

Cited by 52 publications

References 36 publications

Spectroscopy of High‐Energy States of Lanthanide Ions

Spectroscopy of High‐Energy States of Lanthanide Ions

Luminescence of LaBr3: Ce,Hf crystals under photon excitation in the ultraviolet, vacuum ultraviolet, and X-ray ranges

Assessment of First‐Principles and Semiempirical Methodologies for Absorption and Emission Energies of Ce³⁺‐Doped Luminescent Materials

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Lattice relaxation study of the4f−5dexcitation ofCe3+-doped

Cited by 52 publications

References 36 publications

Spectroscopy of High‐Energy States of Lanthanide Ions

Spectroscopy of High‐Energy States of Lanthanide Ions

Luminescence of LaBr3: Ce,Hf crystals under photon excitation in the ultraviolet, vacuum ultraviolet, and X-ray ranges

Assessment of First‐Principles and Semiempirical Methodologies for Absorption and Emission Energies of Ce3+‐Doped Luminescent Materials

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Assessment of First‐Principles and Semiempirical Methodologies for Absorption and Emission Energies of Ce³⁺‐Doped Luminescent Materials