Ab initio LSDA+U Study of Optical Properties of RVO4 (R = Eu, Ho, Lu) Compounds

Abstract

A first principles investigation at the pressure 7 GPa of the optical properties of RVO 4 (R= Eu, Ho, Lu) orthovanadates in the framework of the density functional theory (DFT) using the linearizedaugmented plane-wave method is reported in order to predict new optical materials fo r continuouswave lasers. The electronic structure of all orthovanadates is studied in zircon-type structure. DFT+U (Hubbard parameter found to be 8eV) calculations predict an antiferromagnetic and nonmagnetic insulating ground states -at ambient conditions-for (EuVO 4 , HoVO 4 ) and LuVO 4 , respectively. The results show that these vanadates can be good candidates for laser-host materials, and indicate the possibility of material design to optimize the laser-host materials. The rare-earth ion-doped crystals could enhance the laser performances and improve the isolation characteristic of the optical isolators.