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

Authors

  • Mohammed Ait Haddouch Laboratoire de Chimie Physique des Matériaux LCPM, Faculté des Sciences Ben M’Sik, Casablanca, Morocco
  • Youssef Tamraoui Materials Science and Nano-engineering Department, Mohammed VI Polytechnic University, Ben Guerir, Morocco
  • Fatima-Ezzahra Mirinioui Univ. Hassan 1er, laboratoire des Sciences des Matériaux, des Milieux et de la modélisation (LS3M),25000, Khouribga, Morocco
  • Youssef Aharbil Laboratoire de Chimie Physique des Matériaux LCPM, Faculté des Sciences Ben Mâ'Sik, Casablanca, Morocco.
  • Hicham Labrim Centre National de l'Energie, des Sciences et des Techniques Nucléaires, Rabat, Morocco
  • Bouchaib Manoun Univ. Hassan 1er, laboratoire des Sciences des Matériaux, des Milieux et de la modélisation (LS3M),25000, Khouribga, Morocco
  • Abdelilah Benyoussef Laboratoire de Magnétisme et Physique des Hautes Energies L.M.P.H.E. URAC 12, Université Mohammed V, Faculté des Sciences, B.P. 1014, Rabat, Morocco
  • Said Benmokhtar Laboratoire de Chimie Physique des Matériaux LCPM, Faculté des Sciences Ben M’Sik, Casablanca, Morocco.

DOI:

https://doi.org/10.13171/mjc93191005355mah/yt

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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Published

2019-10-05

Issue

Vol. 9 No. 3 (2019)

Section

Physical Chemistry

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