Crystal structure, energy band and optical properties of dysprosium monophosphate DyPO 4

Khadraoui, Z.; Bouzidi, C.; Horchani−Naifer, Karima; Férid, Mokhtar

doi:10.1016/j.jallcom.2014.07.135

Cited by 24 publications

(5 citation statements)

References 17 publications

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“…The main similarity in the three images lies in the fact that the top of the valence bands appears flat, whereas the bottom of the conduction bands is slightly dispersed. In addition, a few extremely narrow bands are located in the forbidden gap that originates from the Sm 4 f states; this outcome is consistent with the theoretical and experimental results of other lanthanide compounds [33,34]. The primary dissimilarity among the three images lies in the fact that as per the GGA + U , the Sm 4 f states are observed above the Fermi level at approximately 2 eV, whereas the LDA and GGA results indicate that the Sm 4 f states are positioned around the Fermi level.…”

Section: Resultssupporting

confidence: 89%

Theoretical and Experimental Studies on the Crystal Structure, Electronic Structure and Optical Properties of SmTaO4

et al. 2016

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The crystal structure, electronic structure and optical properties of SmTaO4 were identified through an experimental method and first principles calculation. X-ray powder diffraction (XRD) and a spectrophotometer were used to characterize the crystal structure, reflectivity and band gap of this material; furthermore, the electronic structure and optical properties were investigated according to three exchange-correlation potentials, LDA, GGA and GGA + U. Results show that the SmTaO4 calcined at 1400 °C with the solid-state reaction method is in monoclinic phase in the space group I2/a. In addition, the calculated lattice parameters are consistent with the experimental values. The electron transitions among the O 2p states, Sm 4f states and Ta 5d states play a key role in the dielectric function, refractive index, absorption coefficient and reflectivity of SmTaO4. The calculation of first principles provides considerable insight into the relationship between the electronic structure and optical properties of this material.

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Section: Resultssupporting

confidence: 89%

Theoretical and Experimental Studies on the Crystal Structure, Electronic Structure and Optical Properties of SmTaO4

et al. 2016

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“…According to our calculation, the TbPO 4 has an insulator character with a direct gap of 5.96 eV. Unfortunately, no experimental and theoretical information about the value of the band gap is available for TbPO 4 at the moment but it is reported that the band gap of the rare earth monophosphates is generally from 6.14 to 8 eV [41][42][43][44][45]. It is known that the band gap calculated by DFT method is usually smaller than the experimental data due to the discontinuity of exchange correlation energy [46,47].…”

Section: Band Structure Density Of States and Chemical Bondsmentioning

confidence: 74%

Electronic structure and optical properties of TbPO4: Experiment and density functional theory calculations

Khadraoui¹,

Horchani−Naifer²,

Ferhi³

et al. 2015

Optical Materials

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“…The ZrSiO 4 -type structure shows a higher coordination number c.n . ( M 3+ ) = 8 for cations M 3+ in the corresponding phosphates M PO 4 ( M : Sc, Y, Tb, Dy, Ho, Er, Tm, Yb, Lu). This might point to possible preparative access for VPO 4 - m 4 via high-pressure synthesis.…”

Section: Discussionmentioning

confidence: 99%

Kinetically Controlled Reduction of β-Vanadyl(V) Orthophosphate: Synthesis and Characterization of New Metastable Polymorphs of Vanadium(III) Phosphate

et al. 2021

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Two thermodynamically metastable polymorphs of vanadium(III) phosphate, VIIIPO4-m1 and VPO4-m2, have been obtained via reduction of β-VVOPO4 by moist hydrogen. The XRPD pattern of VPO4-m1 can be assigned based on the crystal structure of β-VVOPO4, though with distinctly different lattice parameters (VPO4-m1/β-VOPO4: Pnma, a = 7.3453(12)/7.7863(5) Å, b = 6.4001(12)/6.1329(3) Å, c = 7.3196(13)/6.9673(5) Å). The XRPD pattern of VPO4-m2 was found to be very similar to that of Fe2(VO)(P2O7)(PO4) (VPO4-m2: P21/m, Z = 2, a = 8.792(4) Å, b = 5.269(2) Å, c = 10.398(6) Å, β = 112.60(4)°). The crystal structure models for VPO4-m1 and VPO4-m2 have been optimized by DFT calculations. Polymorph m1 contains the unprecedented butterfly shaped [VIIIO4] chromophore and has been further characterized by magnetic measurements, by powder reflectance spectroscopy (NIR/vis/UV), and IR spectroscopy. For six polymorphic forms of VPO4 (m1′, m1′′, m2, m3, m4, and m5), DFT calculations have been performed. For the existence of VPO4-m1′, -m1′′, and -m2, our experiments provide evidence. VPO4-m3, -m4, and -m5 were obtained by structure optimization based on reduced β-VOPO4. Their stability is predicted by the DFT calculations.

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Crystal structure, energy band and optical properties of dysprosium monophosphate DyPO 4

Cited by 24 publications

References 17 publications

Theoretical and Experimental Studies on the Crystal Structure, Electronic Structure and Optical Properties of SmTaO4

Theoretical and Experimental Studies on the Crystal Structure, Electronic Structure and Optical Properties of SmTaO4

Electronic structure and optical properties of TbPO4: Experiment and density functional theory calculations

Kinetically Controlled Reduction of β-Vanadyl(V) Orthophosphate: Synthesis and Characterization of New Metastable Polymorphs of Vanadium(III) Phosphate

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