Electronic properties and 4f → 5d transitions in Ce-doped Lu2SiO5: a theoretical investigation

Ning, Lixin; Lin, Lihua; Li, Lanlan; Wu, Changbao; Duan, Chang‐Kui; Zhang, Yongfan; Seijo, Luis

doi:10.1039/c2jm31631e

Cited by 53 publications

(34 citation statements)

References 62 publications

(77 reference statements)

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“…Table 3. We see that, besides its expected importance for the 4f 1 levels, the inclusion of the spin-orbit coupling increases the 5d 1 level energies uniformly by around $1000 cm À1 , as was observed in previous studies on Ce-doped inorganic compounds [23,24].…”

Section: Optimized Local Structures Of Ce 3+ In B-ca 2 Siosupporting

confidence: 57%

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Site occupancy of Ce3+ in β-Ca2SiO4: A combined experimental and ab initio study

et al. 2015

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Section: Optimized Local Structures Of Ce 3+ In B-ca 2 Siosupporting

confidence: 57%

“…More details on the calculation can be found in Refs. [23,24]. A relativistic effective core potential ([Kr] core) with a (14s10p10d8f3g)/[6s5p6d4f1g] Gaussian valence basis set from Ref.…”

Section: Computational Detailsmentioning

confidence: 99%

Site occupancy of Ce3+ in β-Ca2SiO4: A combined experimental and ab initio study

et al. 2015

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“…It is worth to mention that earlier quantum chemical investigations of 4f systems were mainly carried out at the CASSCF/CASPT2 (complete active space secondorder perturbation theory) level [36][37][38][39][40]. Here we report results of variational MRCI calculations: unlike nonvariational methods, the calculated energy is in this case always higher than the actual energy.…”

Section: Basic Electronic Structurementioning

confidence: 90%

Single-site magnetic anisotropy governed by interlayer cation charge imbalance in triangular-lattice AYbX2

et al. 2019

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The behavior in magnetic field of a paramagnetic center is characterized by its g tensor. An anisotropic form of the latter implies different kind of response along different crystallographic directions. Here we shed light on the anisotropy of the g tensor of Yb 3+ 4f 13 ions in NaYbS2 and NaYbO2, layered triangular-lattice materials suggested to host spin-liquid ground states. Using quantum chemical calculations we show that, even if the ligand-cage trigonal distortions are significant in these compounds, the crucial role in realizing strongly anisotropic, "noncubic" g factors is played by inter-layer cation charge imbalance effects. The latter refer to the asymmetry experienced by a given Yb center due to having higher ionic charges at adjacent metal sites within the magnetic ab layer, i.e., 3+ nearest neighbors within the ab plane versus 1+ species between the magnetic layers. According to our results, this should be a rather general feature of 4f 13 layered compounds: less inter-layer positive charge is associated with stronger in-plane magnetic response.

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“…[32][33][34][35] And the difference of the crystal field splitting e cfs of these two Ce sites in CsCe 2 Br 7 is evaluated using the following equations: 36 The calculated values of D d are 1.58 Â 10 À4 and 0.28 Â 10 À4 for these two CeBr 7 polyhedra.…”

Section: Temperature Dependent Optical and Rl Propertiesmentioning

confidence: 99%

Crystal structure, electronic structure, temperature-dependent optical and scintillation properties of CsCe₂Br₇

Shi

Chakoumakos

et al. 2015

J. Mater. Chem. C

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CsCe 2 Br 7 is a self-activated inorganic scintillator that shows promising performance, but the understanding of the important structure-property relationships is lacking. In this work, we conduct a comprehensive study on CsCe 2 Br 7 . The crystal structure of CsCe 2 Br 7 is refined using single crystal X-ray study for the first time. It crystallizes into the orthorhombic crystal system with Pmnb space group. Its electronic structure is revealed by density functional theory (DFT) calculations. Two cerium emission centers are identified and the energy barriers related to the thermal quenching to 4f ground states of Ce 3+ for these two Ce centers are evaluated. CsCe 2 Br 7 single crystal has better light yield and energy resolution than CsCe 2 Cl 7 , but with an additional slow decay component of 1.7 ms. The existence of a deep trap with a depth of 0.9 eV in CsCe 2 Cl 7 contributes to its higher afterglow level in comparison to that of CsCe 2 Br 7 . The most possible point defects in CsCe 2 Cl 7 and CsCe 2 Br 7 are proposed by considering the vapour pressure in the growth atmosphere upon melting point.ionic activators (in particular Bi 3+ , Ce 3+ and Eu 2+ ), is a constituent of the crystal, for example CaWO 4 and Self-activated single crystals of CsCe 2 X 7 (X = Cl, Br) were developed in 2010. 9-11 The CsCe 2 Cl 7 with a density of 3.6 g cm À3 can reach a gamma-ray excited light yield of 26 000 photons per MeV, but a 50% higher light yield is achieved in CsCe 2 Br 7 with a higher density of 4.0 g cm À3 . The phase diagrams of CsCe 2 Cl 7 12 and CsCe 2 Br 7 13,14 indicate that they both melt congruently. Recently, the crystal structure refinement revealed that CsCe 2 Cl 7 crystallizes in the monoclinic space group P112 1 /b. 15 However, despite the fact that the CsCe 2 Br 7 single crystal showed more promising scintillation properties, several fundamental questions, including structureproperty relationship, are still not understood: (i) the crystal structure and electronic structure; (ii) temperature dependent luminescent behaviors; (iii) the scintillation property comparisons between CsCe 2 Cl 7 and CsCe 2 Br 7 , including non-proportionality and afterglow; (iv) the trapping effect of point defects and their possible origins. All these questions lead us to carry out an in-depth study of CsCe 2 Br 7 . The paper is organized as follows. Firstly, the crystal

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Electronic properties and 4f → 5d transitions in Ce-doped Lu2SiO5: a theoretical investigation

Abstract: The electronic properties and the 4f→5d transitions of the dopant Ce

Cited by 53 publications

References 62 publications

Site occupancy of Ce3+ in β-Ca2SiO4: A combined experimental and ab initio study

Site occupancy of Ce3+ in β-Ca2SiO4: A combined experimental and ab initio study

Single-site magnetic anisotropy governed by interlayer cation charge imbalance in triangular-lattice AYbX2

Crystal structure, electronic structure, temperature-dependent optical and scintillation properties of CsCe₂Br₇

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Electronic properties and 4f → 5d transitions in Ce-doped Lu2SiO5: a theoretical investigation

Abstract: The electronic properties and the 4f→5d transitions of the dopant Ce

Cited by 53 publications

References 62 publications

Site occupancy of Ce3+ in β-Ca2SiO4: A combined experimental and ab initio study

Site occupancy of Ce3+ in β-Ca2SiO4: A combined experimental and ab initio study

Single-site magnetic anisotropy governed by interlayer cation charge imbalance in triangular-lattice AYbX2

Crystal structure, electronic structure, temperature-dependent optical and scintillation properties of CsCe2Br7

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Crystal structure, electronic structure, temperature-dependent optical and scintillation properties of CsCe₂Br₇