Synthesis, characterization and DFT calculations of electronic and optical properties of YbPO 4

Khadraoui, Z.; Horchani−Naifer, Karima; Ferhi, M.; Férid, Mokhtar

doi:10.1016/j.chemphys.2015.05.014

Cited by 13 publications

(2 citation statements)

References 40 publications

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“…To compute the electronic structure and optical properties, the GGA with additional Hubbard correlation terms, namely the GGA + U approach (where U is the Hubbard energy) [ 23 , 24 ] was applied in addition to LDA and GGA because the GGA + U approach effectively describes the on-site electron-electron repulsion associated with the 4 f narrow bands of lanthanide atoms [ 25 ]. Hubbard U was set as 6.0 eV for the valence f shell of Sm atom which has already been successfully applied in lanthanide compounds [ 25 , 26 , 27 ]. A plane-wave cut-off energy of 600 eV was employed throughout the calculation process.…”

Section: Experimental Methods and Theoretical Calculationsmentioning

confidence: 99%

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: Experimental Methods and Theoretical Calculationsmentioning

confidence: 99%

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

et al. 2016

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“…Hence, we choose U=10 eV, which is within the commonly accepted range for rare earths [30] and, in particular, lanthanides. [31][32][33].…”

Section: Introductionmentioning

confidence: 99%

Computational search for Dirac and Weyl nodes in f -electron antiperovskites

et al. 2019

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We present the result of an ab initio search for new Dirac materials among inverse perovskites. Our investigation is focused on the less studied class of lanthanide antiperovskites containing heavy f -electron elements in the cation position. Some of the studied compounds have not yet been synthesized experimentally. Our computational approach is based on density functional theory calculations which account for spin-orbit interaction and strong correlations of the f -electron atoms. We find several promising candidates among lanthanide antiperovskites which host bulk Dirac states close to the Fermi level. Specifically, our calculations reveal massive three-dimensional Dirac states in materials of the class A3BO, where A=Sm, Eu, Gd, Yb and B=Sn, Pb. In materials with finite magnetic moment, such as Eu3BO (B=Sn, Pb), the degeneracy of the Dirac nodes is lifted, leading to appearance of Weyl nodes.

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The effect of entropy on the structure and aqueous leaching resistance of nano monazite-type phosphates

Zhao,

Xia,

et al. 2024

Ceramics International

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Synthesis, characterization and DFT calculations of electronic and optical properties of YbPO 4

Cited by 13 publications

References 40 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

Computational search for Dirac and Weyl nodes in f -electron antiperovskites

The effect of entropy on the structure and aqueous leaching resistance of nano monazite-type phosphates

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