Lattice dynamics and dielectric properties of low-temperature phase of Y2SiO5

Askari, N.; Väli, R.

doi:10.1016/j.physb.2021.413632

Cited by 2 publications

(2 citation statements)

References 30 publications

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“…To verify the stability of these structures, we show the simulated phonon dispersion curves in Figure . In Figure a, it can be clearly seen that there are no imaginary frequencies along the high-symmetry directions of the Brillouin zone containing Z, Γ, Y, A, B, D, E, and C in pure Y 2 SiO 5 , which is the same as the result reported by Askari and Vali Figure b,c shows the phonon dispersion curves of Y 2 SiO 5 :Pr (I) and Y 2 SiO 5 :Pr (II), and there are also no imaginary frequencies found with the direction of Γ, F, Q, and Z throughout the Brillouin zone.…”

Section: Resultssupporting

confidence: 85%

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Theoretical Determination of the Electronic Structures and Energy-Level Splitting for Pr³⁺-Doped Y₂SiO₅ Crystals

Ji,

Ju,

Yuan

et al. 2024

J. Phys. Chem. A

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Trivalent praseodymium (Pr3+)-doped yttrium silicate (Y2SiO5) crystals have been widely used in various phosphors owing to their excellent luminescence characteristics. Although a series of studies have been carried out on its application prospects, the electronic structures and energy-transfer mechanisms of Pr3+-doped Y2SiO5 (Y2SiO5:Pr) remain an exploratory topic. Herein, the crystal structure analysis by the particle swarm optimization structure search method is used to study the structural evolution of Y2SiO5:Pr. Two novel structures with local [PrO7]−11 and [PrO6]−9 [Y2SiO5:Pr (I) and Y2SiO5:Pr (II)] are successfully identified. The impurity Pr3+ ions occupy the Y3+ sites and successfully integrate into the Y2SiO5 host crystal with a Pr3+ concentration of 6.25%. The calculated electronic band structures show that the doping of Pr3+ induces a reduction in band gaps for the host Y2SiO5 crystal. The conduction bands near the Fermi level are completely composed of f states. For the atomic energies of Pr3+ in Y2SiO5, the Stark levels and transitions are properly simulated based on a new set of crystal field parameters (CFPs) at the C 1 site symmetry. A satisfactory r.m.s. dev. of 15.57 cm–1 with 9 free ion parameters (plus 27 fixed CFPs as obtained from ab initio calculation) fitted to the 33 observed levels is obtained for the first time. The plentiful energy-level transition lines, from the visible light to the near-infrared region, are deciphered for Pr3+ in Y2SiO5. Blue 3P0 → 3H4 at 465 nm is calculated to be a strong emission line, and it might be an ideal channel for laser actions. These results could not only provide important insights into the rare-earth-doped crystals but also lay the foundation for future research studies of designing the new laser materials.

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Section: Resultssupporting

confidence: 85%

“…In Figure 3a, it can be clearly seen that there are no imaginary frequencies along the high-symmetry directions of the Brillouin zone containing Z, Γ, Y, A, B, D, E, and C in pure Y 2 SiO 5 , which is the same as the result reported by Askari and Vali. 51 1. The values of CFPs in the brackets are fixed during the fitting process.…”

Section: Resultsmentioning

confidence: 99%

Theoretical Determination of the Electronic Structures and Energy-Level Splitting for Pr³⁺-Doped Y₂SiO₅ Crystals

Ji,

Ju,

Yuan

et al. 2024

J. Phys. Chem. A

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Micro-patterning of scintillating films by Liquid Phase Epitaxy: A proof of concept

Douissard,

Wollesen,

Pauwels

et al. 2024

Optical Materials

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Lattice dynamics and dielectric properties of low-temperature phase of Y2SiO5

Cited by 2 publications

References 30 publications

Theoretical Determination of the Electronic Structures and Energy-Level Splitting for Pr³⁺-Doped Y₂SiO₅ Crystals

Theoretical Determination of the Electronic Structures and Energy-Level Splitting for Pr³⁺-Doped Y₂SiO₅ Crystals

Micro-patterning of scintillating films by Liquid Phase Epitaxy: A proof of concept

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Lattice dynamics and dielectric properties of low-temperature phase of Y2SiO5

Cited by 2 publications

References 30 publications

Theoretical Determination of the Electronic Structures and Energy-Level Splitting for Pr3+-Doped Y2SiO5 Crystals

Theoretical Determination of the Electronic Structures and Energy-Level Splitting for Pr3+-Doped Y2SiO5 Crystals

Micro-patterning of scintillating films by Liquid Phase Epitaxy: A proof of concept

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Product

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Theoretical Determination of the Electronic Structures and Energy-Level Splitting for Pr³⁺-Doped Y₂SiO₅ Crystals

Theoretical Determination of the Electronic Structures and Energy-Level Splitting for Pr³⁺-Doped Y₂SiO₅ Crystals