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

AUTOR(ES)

Merabet, Boualem, Alamri, Hatem, Zaoui, Ali, Kacimi, S., Bejar, Moez, Dhahri, Essebsi

FONTE

Mat. Res.

DATA DE PUBLICAÇÃO

22/01/2018

RESUMO

A first principles investigation at the pressure 7 GPa of the optical properties of RVO4 (R= Eu, Ho, Lu) orthovanadates in the framework of the density functional theory (DFT) using the linearized-augmented plane-wave method is reported in order to predict new optical materials for continuous-wave 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 (EuVO4, HoVO4) and LuVO4, 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.

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