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• W4385801830 abstract "Five heteroanionic oxybromides, LaBrMoO4, LaBrWO4, (La0.9Sm0.1)BrMoO4, (La0.9Sm0.1)BrWO4, and (La0.9Dy0.1)BrWO4, were grown by a high-temperature salt flux method. Millimeter-sized crystals were collected after salt flux was removed by DI water. The crystal structures were accurately determined by single-crystal X-ray diffraction. LaBrMoO4 is isostructural to LaBrWO4. The substitution of lanthanum for rare earth elements does not change the crystal structure. LaBrWO4 is the first acentric tungsten-containing compound of the REBrVIO4 (RE = Y, La–Lu; VI = Mo, W) system. The bonding picture of LaBrWO4 was understood by crystal orbital Hamilton population calculations (COHP) and electron localization function (ELF) analysis, which confirmed the uncommon 4 + 1 coordination of tungsten surrounded by oxygen atoms. Linear optical properties such as bandgaps, infrared spectrum (IR), and birefringence of the title compounds were recorded in this work. LaBrMoO4 exhibits a moderate second harmonic generation (SHG) response of 0.47× KH2PO4 (KDP) for incident 1064 nm radiation. LaBrWO4 and (La0.9Dy0.1)BrWO4 exhibit superior SHG responses of 1.66× KDP and 3.71× KDP for samples for incident 1064 nm radiation, respectively. All measured samples exhibited type-I phase matching behavior. Density function calculations (DFT) verified that the optical properties of LaBrMoO4 and LaBrWO4 are predominantly controlled by [VIO5]VI = Mo,W units. Via the rare earth elements Sm and Dy doping, LaBrMoO4 and LaBrWO4 emit visible lights of various wavelengths upon UV light excitation. The distortion of lambda-shaped one-dimensional (1D) [VIO5]VI = Mo,W strands plays an important role in enhancing nonlinear optical properties and photoluminescent properties within LaBrWO4 and (La0.9Dy0.1)BrWO4 compared with LaBrMoO4." @default.
• W4385801830 created "2023-08-15" @default.
• W4385801830 creator A5021542116 @default.
• W4385801830 creator A5022903980 @default.
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• W4385801830 creator A5076891744 @default.
• W4385801830 creator A5077379014 @default.
• W4385801830 creator A5092799304 @default.
• W4385801830 date "2023-08-14" @default.
• W4385801830 modified "2023-10-15" @default.
• W4385801830 title "Heteroanionic LaBrVIO₄ (VI = Mo, W): Excellence in Both Nonlinear Optical Properties and Photoluminescent Properties" @default.
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