Structure · dataset · 2018
Ab initio LSDA+U Study of Optical Properties of RVO4 (R = Eu, Ho, Lu) Compounds
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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.
Description
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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- Repository landing page scielo.figshare.com/articles/Ab_initio_LSDA_U_Study_of_Optical_Properties_of_RVO4_… ↗
landing page · from DataCite
- DOI doi.org/10.6084/m9.figshare.5816352 ↗
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Documentation and papers
- Creative Commons Attribution 4.0 International creativecommons.org/licenses/by/4.0/legalcode ↗
license · from DataCite
- IsSupplementTo 10.1590/1980-5373-mr-2016-0568 doi.org/10.1590/1980-5373-mr-2016-0568 ↗
publication · from DataCite
Catalogue records · 2
- DataCite API api.datacite.org/dois/10.6084/m9.figshare.5816352 ↗
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- DataCite Commons commons.datacite.org/doi.org/10.6084/m9.figshare.5816352 ↗
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Topics
- Stated by source
- Chemical engineering · Materials engineering
- Inferred from text
- Density functional theory 75% · Solid state chemistry 77%
Related
Provenance · 1 source records, 12 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| DataCite | 10.6084/m9.figshare.5816352 | 12 d ago | JSON v1 |
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| concepts[field].anzsrc:field:340210 | enrichment · DataCite | taxonomy-embedding@1.1.0 | title+keywords+description (77%) |
| concepts[field].fos:chemical-engineering | source · DataCite | connector:datacite@1.0.0 | |
| concepts[field].fos:materials-engineering | source · DataCite | connector:datacite@1.0.0 | |
| concepts[method].local:method:dft | enrichment · DataCite | keyword-concept-rules@1.0.0 | title+description (75%) |
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