Direct band gap tunability of the LiYF4 crystal through high-pressure applications

Luong, Mui Viet; Empizo, Melvin John F.; Gabayno, Jacque Lynn; Minami, Yuki; Yamanoi, Kohei; Shimizu, Toshihiko; Sarukura, Nobuhiko; Pham, Minh Hong; Nguyen, Hung Ngoc; Steenbergen, Krista G.; Schwerdtfeger, Peter; Cadatal-Raduban, Marilou

doi:10.1016/j.commatsci.2018.07.020

Cited by 7 publications

(4 citation statements)

References 58 publications

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“…Previous works have demonstrated that using hybrid functionals that incorporate a fraction of nonlocal Hartree-Fock exchange leads to results that are more consistent with experiments. 42,43,46) The band gap energy was also calculated using the GW approximation. Here, the same computational parameters applied to the PBE0 calculations outlined in Sect.…”

Section: Resultsmentioning

confidence: 99%

“…The changes in the exchange correlation potential are taken into account while the local field effects were neglected because microscopic changes to the periodic potential of the cell are negligible when modelling a perfect fluoride compound. 43) The absorption spectrum was extracted from the imaginary part of the frequency-dependent complex dielectric tensor, which represents the linear response of the system to an external electromagnetic field. The mathematical details for the relationship between the complex dielectric tensor and the absorption spectrum can be found elsewhere.…”

Section: Numerical Simulationsmentioning

confidence: 99%

“…The mathematical details for the relationship between the complex dielectric tensor and the absorption spectrum can be found elsewhere. 43)…”

Section: Numerical Simulationsmentioning

confidence: 99%

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Investigation of cross luminescence in lanthanum fluoride as a potential fast-response scintillator

Cadatal-Raduban

Yoshikawa

Luong

et al. 2020

Jpn. J. Appl. Phys.

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We report the potential of lanthanum fluoride (LaF3) as a fast-response scintillator. When excited by an extreme ultraviolet free electron laser, neodymium-doped LaF3 (Nd3+:LaF3) exhibited a 1.9 ns fast decay component and a 6.7 ns slow decay component for its 172 nm emission peak. The slow decay component is due to interconfigurational 4f25d-4f3 transition in Nd3+. First principles density functional theory calculations using the Perdew–Burke–Ernzerhof hybrid functional including exact exchange (PBE0) and the Green’s function and screened Coulomb interaction (GW) approximation as implemented in the Vienna Ab initio Simulation Package using plane-wave basis sets within the projector-augmented wave method elucidate the electronic structure of LaF3 and reveal that the fast decay component could be due to partial cross luminescence (CL) from the bottom of the valence band to the top of the outermost core band. The presence of CL alludes to the potential of LaF3 as a fast-response scintillator.

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Section: Resultsmentioning

confidence: 99%

Section: Numerical Simulationsmentioning

confidence: 99%

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Investigation of cross luminescence in lanthanum fluoride as a potential fast-response scintillator

Cadatal-Raduban

Yoshikawa

Luong

et al. 2020

Jpn. J. Appl. Phys.

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“…LiYF 4 has a direct band gap of 11.1 eV and has also been studied as a promising VUV laser host material. 33) LiLuF 4 is expected to have a band gap energy that is similar to that of LiYF 4 . In the case of LiF, the experimental band gap is direct with a band gap energy of 14.5 eV.…”

Section: Resultsmentioning

confidence: 99%

Numerical investigation of the electronic and optical properties of LiLuF₄ vacuum ultraviolet material

Luong¹,

Sarukura²,

Pham³

et al. 2020

Jpn. J. Appl. Phys.

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The electronic band structure and optical properties of a perfect LiLuF4 crystal were calculated using density functional theory within the projector-augmented wave method and a hybrid exchange-correlation functional. LiLuF4 is found to have a direct band gap of 10.55 eV, which is attributed to the transition between the F 2p and Li 3s bands. The dominant absorption peak originates from transitions between the F 2p to Lu 6d states and therefore, efficient emission in the vacuum ultraviolet (VUV) region is expected from LiLuF4 by exciting into the Lu 6d states using 15.21 eV (82 nm) of pump energy. The LiLuF4 crystal is highly transparent with a transmission edge of 10.37 eV (119 nm). Moreover, it is optically isotropic down to the transmission edge. Optical isotropy and transparency are desirable in the development of optical components for VUV applications, whereas the direct band gap transition is essential for efficient VUV light emission.

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Synthesis and characterization of luminescent Ln3+ (Ln = Eu, Tb and Dy)-doped LiYF4 microcrystals produced by a facile microwave-assisted hydrothermal method

Andrade

Bispo

Macedo

et al. 2020

Journal of Luminescence

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Direct band gap tunability of the LiYF4 crystal through high-pressure applications

Cited by 7 publications

References 58 publications

Investigation of cross luminescence in lanthanum fluoride as a potential fast-response scintillator

Investigation of cross luminescence in lanthanum fluoride as a potential fast-response scintillator

Numerical investigation of the electronic and optical properties of LiLuF₄ vacuum ultraviolet material

Synthesis and characterization of luminescent Ln3+ (Ln = Eu, Tb and Dy)-doped LiYF4 microcrystals produced by a facile microwave-assisted hydrothermal method

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Direct band gap tunability of the LiYF4 crystal through high-pressure applications

Cited by 7 publications

References 58 publications

Investigation of cross luminescence in lanthanum fluoride as a potential fast-response scintillator

Investigation of cross luminescence in lanthanum fluoride as a potential fast-response scintillator

Numerical investigation of the electronic and optical properties of LiLuF4 vacuum ultraviolet material

Synthesis and characterization of luminescent Ln3+ (Ln = Eu, Tb and Dy)-doped LiYF4 microcrystals produced by a facile microwave-assisted hydrothermal method

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Numerical investigation of the electronic and optical properties of LiLuF₄ vacuum ultraviolet material