The local structure and electronic properties of Ho3+-doped BaY2F8: A first-principles method

Yang, Jin-Ni; Xiao, Yang; Kuang, Xiao‐Yu

doi:10.1016/j.matchemphys.2023.127459

Cited by 4 publications

(2 citation statements)

References 47 publications

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“…It can be inferred that the addition of rare-earth ions is the direct cause of the change in band gap [35]. The TDOS and PDOS are clearly shown in figures 5(c) and (d).…”

Section: Electronic Propertiesmentioning

confidence: 85%

Concentration effects on the local structures and electronic properties of Er _x BaY₂₋ _x F₈: a first-principles study

Xiao,

Tang,

et al. 2024

J. Phys.: Condens. Matter

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Er3+ doped barium yttrium fluoride (BaY2F8) crystal has gained long-term attention due to its great potential in laser and medical device applications. However, the local structures of Er3+ doped BaY2F8 system (Er:BYF) remain uncertain, and the effect of doping concentration on structures and properties is unknown. Therefore, in this study, the first-principles study of the structural evolution of ErxBaY2-xF8 (x = 0.125, 0.25) crystals was carried out. By means of density functional theory and particle swarm optimization algorithm, the stable structures of Er:BYF crystals with two different concentrations are shown as standard monoclinic structures with P2 symmetry for the first time. The impurity Er3+ ions successfully enter the main lattice, replacing the Y3+ ions, and forming a [ErF8]5- polyhedron with C2 point group symmetry. By calculating the electronic properties, the band gap values of the two structures are significantly reduced compared with that of pure BaY2F8 crystal. However, the conduction band does not break through the Fermi level, and the crystals still maintain the insulation characteristic. According to the calculation of the electron local density function, we conclude that Er-F and Y-F in Er:BYF are connected by ionic bonds. These results fill a theoretical gap in the study of Er:BYF crystals and provide inspiration for structural evolution and material design at different doping concentrations.

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“…It can be inferred that the addition of rare-earth ions is the direct cause of the change in band gap [35]. The TDOS and PDOS are clearly shown in figures 5(c) and (d).…”

Section: Electronic Propertiesmentioning

confidence: 85%

Concentration effects on the local structures and electronic properties of Er _x BaY₂₋ _x F₈: a first-principles study

Xiao,

Tang,

et al. 2024

J. Phys.: Condens. Matter

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“…We conducted an unbiased structure search of the Y 2 SiO 5 :Pr system by using the CALYPSO method. CALYPSO can accurately predict the stable structures of given compounds, and it has been successfully used in many studies. − The evolutionary structure predictions of Y 2 SiO 5 :Pr are performed for a system of 64 atoms per simulation cell under ambient pressure. We set the atomic ratio of Pr/Y/Si/O to 1:15:8:40 to ensure that the concentration of Pr 3+ is 6.25%.…”

Section: Methodsmentioning

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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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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Investigation of the structures and electronic properties for Ce3+ doped yttrium orthoaluminate: A first-principle study

Sun,

Ji,

et al. 2025

Computational Materials Science

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The local structure and electronic properties of Ho3+-doped BaY2F8: A first-principles method

Cited by 4 publications

References 47 publications

Concentration effects on the local structures and electronic properties of Er _x BaY₂₋ _x F₈: a first-principles study

Concentration effects on the local structures and electronic properties of Er _x BaY₂₋ _x F₈: a first-principles study

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

Investigation of the structures and electronic properties for Ce3+ doped yttrium orthoaluminate: A first-principle study

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The local structure and electronic properties of Ho3+-doped BaY2F8: A first-principles method

Cited by 4 publications

References 47 publications

Concentration effects on the local structures and electronic properties of Er x BaY2− x F8: a first-principles study

Concentration effects on the local structures and electronic properties of Er x BaY2− x F8: a first-principles study

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

Investigation of the structures and electronic properties for Ce3+ doped yttrium orthoaluminate: A first-principle study

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Concentration effects on the local structures and electronic properties of Er _x BaY₂₋ _x F₈: a first-principles study

Concentration effects on the local structures and electronic properties of Er _x BaY₂₋ _x F₈: a first-principles study

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