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Structural, electronic, optical properties and first-principles calculations of Sr1-xCaxWO4 ceramics

Mohammed Ait Haddouch, Youssef Tamraoui, Fatima-Ezzahra Mirinioui, Youssef Aharbil, Hicham Labrim, Bouchaib Manoun, Abdelilah Benyoussef, Said Benmokhtar

Abstract


A series of strontium calcium tungstates Sr1-xCaxWO4 powders with (x = 0; 0.25; 0.5; 0.75 and 1.0) were prepared by solid-state reaction method and analyzed by X-ray diffraction (XRD). All these compositions possess a tetragonal scheelite structure with I41/a space group. Raman active vibrational modes in the range from 20 to 1000 cm-1 of the series Sr1-xCaxWO4 with tetragonal structure exhibit 13 modes in arrangement with the Group theory analysis of structural Raman-active modes. The optical properties were investigated using the diffuse reflectance UV–visible absorbance spectrum. Based on Density Functional Theory (DFT) and using full Potential-linearized Augmented Plane Wave (FP-LAPW) method with the Local Density Approximation and the Generalized Gradient Approximation (GGA), implemented in the Wien2k package, we have investigated electronic and optical properties of all the compositions. The results indicate a decrease in the values of the optical direct bandgap (from 4.29 to 3.87 eV) with the increase of Ca into SrWO4 lattice, which is in good agreement with our experimental results.


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DOI: http://dx.doi.org/10.13171/mjc93191005355mah/yt

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