First-principles calculations of structural, magnetic phase stability and electronic properties of RVO4 compounds

Equation of state and electronic properties of EuVO4: A high-pressure experimental and computational study

“…In summary, the theoretical results, except that of Ref. [17], tend to be in the range of 120 -140 GPa, whereas the experimental ones are much higher. There is thus a need for further investigation in this field.…”

“…GPa [17]. The knowledge on mechanical properties of the zircon phase has been completed by determining the value of shear modulus [18].…”

High-pressure powder x-ray diffraction study of EuVO4

“…However, calculations carried out using an electronegativity based model are the theoretical results that better agree with experiments, giving B 0 = 140 GPa [26]. The difference observed between the ab initio based calculated [24] [10]. A possible reason for this discrepancy found in EuVO 4 could be related to the inclusion of a Hubbard term (U) in the calculations [24].…”

Lattice Enthalpies of Lanthanide Orthovanadates LnVO4

“…9 The accuracy of each lattice enthalpy Δ L H° has been evaluated with the aid of the available accuracies of the quantities included in Eq. (1).…”

“…photoconversion of cyclohexane and benzene by LnVO 4 (Ln = Ce, Pr, Nd), 1 visible-light photocatalysis by NdVO 4 nanowires, 2 laser applications and optoelectronic characteristics, 3−5 electronic, mechanical and optical properties of GdVO 4 , 6 charge-transfer transitions in LnVO 4 (Ln = Gd, Lu): Eu 3+ , 7 electronic structure of CeVO 4 from diffuse reflectance spectroscopy. 8 Theoretical studies deal with magnetic properties of LnVO 4 (Ln = Eu, Ho, Lu), 9 phase analyses of DyVO 4 , 10 band structure calculations of CeVO 4 , 8 local spin densities and band structure of GdVO 4 . 6 LnVO 4 crystallize in zircon-type (ZrSiO 4 ) structure with I4 1 /amd space group (No.…”