EJONS INTERNATIONAL JOURNAL ON MATHEMATICS, ENGINEERING & NATURAL SCIENCES ISSN 2602 - 4136

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Abstract



DyAsO4 and TbAsO4 belong to the family of rare earth arsenates and exhibit ferroelectric property. In this study, some physical properties of DyAsO4 and TbAsO4 crystals have been investigated using the density functional theory. First, for the crystal structure optimization of these crystals, the optimal number of k-points in the Brillouin zone and the value of cutoff energy have been computed. Then, the optimized lattice parameters were computed for the crystal structures. The electronic structure and the electronic density of states were calculated using the optimal lattice parameters. Finally, the real and imaginary parts of components of the linear dielectric tensor and some optical constants of the crystals, such as refractive index, loss function, effective dielectric constant, and absorption and extinction coefficients have been computed.



Keywords
Dysprosium arsenate, Terbium arsenate, Electronic properties, Optical properties,



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