Ab initio study of RaWO4: Comparison with isoelectronic tungstates

Computational and experimental investigations on structural, electronic and optical properties of scheelite compounds

“…Finally, the Ba 2+ ion is 1.420 Å. This is consistent with the linear increase in E g of AWO 4 (A = Ba, Sr and Ca) compound and consistent with the theoretical calculations and experimental observations in references [14,32]. In addition, through first principles calculations, the DOS (As shown in Generally, blue represents the lower potential, red represents the higher potential, and yellow represents the change from high to low potential.…”

“…This research not only elucidates the structural phase transition of AWO 4 (A = Ba, Sr and Ca) under ambient pressure but also affirms the predicted phonon energy vibration modes within the crystal lattice through empirical investigation. Through the comprehensive calculation and analysis of AWO 4 (A = Ba, Sr and Ca), this study not only verifies the previous calculation results of electronic structure, phonon dispersion and mechanical properties to ensure the accuracy of the method, but also studies the optical properties of AWO 4 (A = Ba, Sr and Ca), filling the research gap in literature [14]. By drawing the three-dimensional modulus diagram of mechanical properties, this paper provides a novel perspective to understand the properties of materials more intuitively and provide a comprehensive perspective on the electronic, optical, thermal, and mechanical characteristics of AWO 4 (A = Ba, Sr and Ca).…”

“…Moreover, López-Moreno et al conducted comparative calculations for AWO 4 (A = Ca, Sr, Ba) against RaWO 4 , revealing that with increasing ionic radius of cation A, there is a corresponding linear enhancement of the structural parameters, electronic band gap, and elastic anisotropy. This trend has been ascribed to the expanding volume of the AO 8 polyhedra [14].…”

“…Based on the obtained elastic constants of AWO 4 (A = Ba, Sr and Ca), Bulk modulus (B), Shear modulus (G), Young's modulus (E) and Poisson's ratio (υ) in mechanical properties can be calculated by a linear combination of elastic constants (C 11, C 12 , C 13 , C 33 , C 44 , and C 66 ) using the Vogit-Reuss-Hill approximation method [14]. The calculation formula is listed as follows:…”

Electronic, Vibrational, and Structural Properties of the Natural Mineral Ferberite (FeWO4): A High-Pressure Study

“…This result is due to the stronger compression of the Fe–O distances ( d Fe–O ) than the W–O distances ( d W–O ) (see Figure b). Note that W–O bonds are stronger (more ionic) than Fe–O bonds in terms of the Laplacian of the charge density at the respective bond critical point (∇ 2 ρ). , This is the reason behind the stiffness of W–O bonds in comparison to that of Fe–O bonds. On the other hand, Figure c shows that the polyhedral distortion index Δ d , calculated using the definition established by Baur, decreases with pressure for the WO 6 octahedra, but remains almost constant for FeO 6 .…”