First-principles calculation of rare earth elements (Eu, Yb)-doped ZnV2O4

Abstract

For ZnV2O4 with cubic spinel structure, based on the first-prin-ciple plane-wave pseudopotential method of density functional theory, the crystal structures, electronic structures and optical properties of rare elements Eu, Yb single-doped and co-doped ZnV2O4 were calculated and analyzed. The results show that the lattice constant of ZnV2O4 increases slightly after doping, the band gap width increases after single-doping of Eu or Yb, and decreases after co-doping, the density of states near the Fermi level increases and the electron localization increases. After doping, The absorption coefficient increases and the utilization of light increases in visible region. This provides theoretical basis for the practical application of ZnV2O4 in visible light region.