The role of f-states in the electronic and optical properties of rare-earth trifluorides (RF3, R = Ce and Gd): a full potential study

Saini, Sapan Mohan

doi:10.1007/s10853-012-6459-2

Cited by 5 publications

(4 citation statements)

References 25 publications

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“…With a deposition temperature much larger than here and unspecified between 673 and 973 K, Dujardin et al [30] plotted the absorption coefficient in the 122-270-nm range of CeF 3 films deposited by molecular beam epitaxy. Other than experimental data for films, Saini [31] theoretically calculated the refractive index of crystalline CeF 3 in the 0-30-eV range.…”

Section: Introductionmentioning

confidence: 99%

Self-consistent optical constants of MgF_2, LaF_3, and CeF_3 films

Marcos¹,

Larruquert²,

Méndez³

et al. 2017

Opt. Mater. Express

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Various fluorides are materials in nature that extend their transparency range to the shortest wavelengths in the far ultraviolet (FUV, 100nm<λ<200 nm). These are relevant materials to prepare multilayer coatings in the FUV for demanding applications such as space instrumentation for astrophysics, solar physics and atmosphere physics, as well as free electron lasers, plasma diagnostics, synchrotron radiation, lithography, spectroscopy, etc. Multilayer design requires the optical constants of the coating materials. Multilayers optimally alternate two transparent materials with contrasting refractive indices. The optical constants of a low-index material, MgF 2 , and of two high-index materials, LaF 3 and CeF 3 , have been determined in a wide spectral range and are presented here. Thin films of MgF 2 , LaF 3 , and CeF 3 were deposited by boat evaporation onto substrates at 523 K. Transmittance, reflectance, and ellipsometry measurements were performed in ranges jointly covering the 30-950-nm spectral range. This range was extended with literature data and extrapolations to obtain self-consistent optical constants using the Kramers-Kronig (KK) analysis. An iterative, double KK analysis procedure (successive reflectance-phase and k-n KK analyses) was carried out to obtain a self-consistent set of optical constants per material. With the final data sets, the experimental measurements were satisfactorily reproduced. Global self-consistency of the data sets was successfully evaluated through sum rules; additionally, local selfconsistency at each photon energy range was also evaluated through a novel sum-rule method which involves window functions. The new sets of optical constant extend the data availability mainly to the FUV and beyond, particularly for CeF 3 , where few data had been reported.

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Section: Introductionmentioning

confidence: 99%

Self-consistent optical constants of MgF_2, LaF_3, and CeF_3 films

Marcos¹,

Larruquert²,

Méndez³

et al. 2017

Opt. Mater. Express

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“…Rare-earth inorganic materials have received significant research attention during the past because of their specific electronic, magnetic, optical, and chemical properties that arise from partially occupied 4f electronic shells [1][2][3][4][5][6][7][8][9][10][11][12][13]. Recently, they have become more popular thanks to the advancement of synthesis of nanostructured materials and morphologycontrolled synthesis [14][15][16][17][18][19][20][21].…”

Section: Introductionmentioning

confidence: 99%

Investigation of structural, microstructural and magnetic properties of Yb Y1-F3 solid solutions

Aleksić

Barudžija

Jugović

et al. 2020

Journal of Physics and Chemistry of Solids

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“…The individual microstates will exhibit different levels of electron–electron repulsion, spin–orbit coupling, and crystal-field interactions. Various density functional-theory (DFT)-based computational techniques − have been developed for the ab initio calculation for the properties of lanthanide compounds within a projected augmented wave basis in spin-polarized, , spin–orbit coupling, , Hubbard U corrected local-density approximation (LDA + U ), Armiento and Mattsson functional, , and dynamically screened (GW) approaches. , A method that could describe these interactions in a computationally inexpensive manner would be valuable for understanding lanthanide spectroscopy. One excellent strategy to accomplish this is through constrained density functional theory (C-DFT), which is a combination of standard DFT techniques with additional conditions, called “constraints” .…”

Section: Introductionmentioning

confidence: 99%

DFT Calculation of Russell–Saunders Splitting for Lanthanide Ions Doped in Hexagonal (β)-NaYF₄Nanocrystals

Berry

May

et al. 2013

J. Phys. Chem. C

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A systematic investigation is reported of the optimized geometry and electronic structure of trivalent lanthanide ions (Ln 3+ ) doped in hexagonal (β)-NaYF 4 nanocrystals in the basis of density functional theory with a spin polarization approach. A model Na 24 Y 23 Ln 1 F 96 nanocrystal with a single central lanthanide dopant (Ln 3+ ) is used. Electron spins couple to give a total spin, S, and electron orbital angular momenta couple to give total orbital angular momentum, L. Spin−orbit coupling is neglected in this initial study. Several key observables are found to be strongly related to the number of unpaired f-electrons in the model. After geometry optimization, the phenomenon of the lanthanide contraction is observed, and the configurations of 4f-electron-like orbitals satisfy Hund's Rule under the orbital decomposition. Spinpolarized density functional theory is applied to generate the Russell−Saunders terms ( 2S+1 L) terms of lanthanide ions. The energy differences between the first and the second terms are calculated and show good agreement with experimental measurements. The free-ion-like behavior of Ln 3+ ions in the nanocrystal is observed as well.

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The role of f-states in the electronic and optical properties of rare-earth trifluorides (RF3, R = Ce and Gd): a full potential study

Cited by 5 publications

References 25 publications

Self-consistent optical constants of MgF_2, LaF_3, and CeF_3 films

Self-consistent optical constants of MgF_2, LaF_3, and CeF_3 films

Investigation of structural, microstructural and magnetic properties of Yb Y1-F3 solid solutions

DFT Calculation of Russell–Saunders Splitting for Lanthanide Ions Doped in Hexagonal (β)-NaYF₄Nanocrystals

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The role of f-states in the electronic and optical properties of rare-earth trifluorides (RF3, R = Ce and Gd): a full potential study

Cited by 5 publications

References 25 publications

Self-consistent optical constants of MgF_2, LaF_3, and CeF_3 films

Self-consistent optical constants of MgF_2, LaF_3, and CeF_3 films

Investigation of structural, microstructural and magnetic properties of Yb Y1-F3 solid solutions

DFT Calculation of Russell–Saunders Splitting for Lanthanide Ions Doped in Hexagonal (β)-NaYF4Nanocrystals

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Product

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DFT Calculation of Russell–Saunders Splitting for Lanthanide Ions Doped in Hexagonal (β)-NaYF₄Nanocrystals