Electronic, elastic and optical properties of zircon GdVO4 investigated from experiments and LSDA+U

Study of the high pressure effect on nanoparticles GdVO4: Eu3+optical properties

“…Using the literature data for zero-pressure molecular volume (V GdVO 4 :Eu 3+ ) 0 = 330.25 Å 3 (47) and B 0 = 4.00 (48), and after certain mathematical operations, the pressure dependence V GdVO 4 :Eu 3+ can be expressed as:…”

Lattice Enthalpies of Lanthanide Orthovanadates LnVO4

“…Recent measurements of the shear modulus of GdVO 4 by ultrasonic technique have revealed a value of G = 40.5 GPa. 6 The same authors have obtained theoretical values of G = 49.8 GPa or 53.0 GPa by two theoretical approximations. These results confirm an upper limit of the shear moduli G ≈ 50 GPa, an average value of both slopes, found in this work.…”

“…Recent experimental studies comprise, e.g. 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 .…”

“…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. 141) and four molecules per unit cell; 11 they melt at high temperature, T m = 1710−2100 K. 12 The thermodynamic assessment of lanthanide orthovanadates is incomplete, although, e.g.…”

Structural, electronic and magnetic properties of RE2Ti3Si4 (RE=Gd, Tb, Er) compounds: A first principle study

“…In other words, conventional GGA method fails to describe the electronic localization effects and cannot yield ground state properties correctly as the strong on-site Coulomb repulsion exists in the highly localized 4f-electrons in RE atoms. In order to solve the problem, the approach of local spin-density approximation (LSDA) with additional Hubbard correlation terms (LSDA + U) was used [39][40][41][42]. In this method, the Hubbard model which is used to describe the on-site Coulomb repulsion between spin-up and spin-down electrons, is taken into account.…”