Ab initio LSDA+U Study of Optical Properties of RVO4 (R = Eu, Ho, Lu) Compounds
| Autor: | Boualem Merabet, Hatem Alamri, Ali Zaoui, S. Kacimi, Moez Bejar, Essebsi Dhahri |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2018 |
| Předmět: | |
| Zdroj: | Materials Research, Vol 21, Iss 2 (2018) |
| Druh dokumentu: | article |
| ISSN: | 1516-1439 1980-5373 |
| DOI: | 10.1590/1980-5373-mr-2016-0568 |
| Popis: | 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. |
| Databáze: | Directory of Open Access Journals |
| Externí odkaz: |
|