Influence of impurity configuration on electronic and optical properties of Ce-doped YVO4 : Semi-local & hybrid functionals
(2022) In Computational Materials Science 214.- Abstract
We investigate the impact of impurity configuration on electronic and optical properties of YVO4 through application of plane-wave DFT. Since this crystal is a common host material for optical devices and it has been widely used as a phosphor and a laser host material, it is important to identify a correlation between impurity location and the intrinsic properties of the material. To further improve the accuracy of the results several semi-local and a hybrid functional are tested. To find the most stable structure among possible configurations of doping, the electronic structures and formation energies of the available configurations are calculated and compared. We report that while the valence is formed by O-2p orbitals and... (More)
We investigate the impact of impurity configuration on electronic and optical properties of YVO4 through application of plane-wave DFT. Since this crystal is a common host material for optical devices and it has been widely used as a phosphor and a laser host material, it is important to identify a correlation between impurity location and the intrinsic properties of the material. To further improve the accuracy of the results several semi-local and a hybrid functional are tested. To find the most stable structure among possible configurations of doping, the electronic structures and formation energies of the available configurations are calculated and compared. We report that while the valence is formed by O-2p orbitals and conduction is made of V-3d orbitals in all configurations, the band width varies with the impurity configuration. Additionally, the formation energy is changing depending on where the dopant is located. Then the absorption coefficient and the refractive index are obtained using a modified HSE functional.
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- author
- Mirzai, Amin LU ; Melin, Solveig LU and Ahadi, Aylin LU
- organization
- publishing date
- 2022-11
- type
- Contribution to journal
- publication status
- published
- subject
- keywords
- absorption coefficient, DFT, Orthovanadates, Rare Earth, refractive index, Tetragonal
- in
- Computational Materials Science
- volume
- 214
- article number
- 111741
- publisher
- Elsevier
- external identifiers
-
- scopus:85138442378
- ISSN
- 0927-0256
- DOI
- 10.1016/j.commatsci.2022.111741
- language
- English
- LU publication?
- yes
- additional info
- Funding Information: This work is supported by the Knut and Alice Wallenberg Foundation through grant no. : KAW-2016.0081. The simulations were performed using computational resources provided by the Swedish National Infrastructure for Computing (SNIC) at UPPMAX, Uppsala university, at the NSC, Linköping University, and at the PDC, Royal institute of technology. Funding Information: This work is supported by the Knut and Alice Wallenberg Foundation through grant no. : KAW-2016.0081 . The simulations were performed using computational resources provided by the Swedish National Infrastructure for Computing (SNIC) at UPPMAX, Uppsala university, at the NSC, Linköping University, and at the PDC, Royal institute of technology. Publisher Copyright: © 2022 The Author(s)
- id
- 625f8624-bdc0-4335-b37f-acb0ffe72b2d
- date added to LUP
- 2022-10-08 08:23:08
- date last changed
- 2023-11-18 04:18:36
@article{625f8624-bdc0-4335-b37f-acb0ffe72b2d,
abstract = {{<p>We investigate the impact of impurity configuration on electronic and optical properties of YVO<sub>4</sub> through application of plane-wave DFT. Since this crystal is a common host material for optical devices and it has been widely used as a phosphor and a laser host material, it is important to identify a correlation between impurity location and the intrinsic properties of the material. To further improve the accuracy of the results several semi-local and a hybrid functional are tested. To find the most stable structure among possible configurations of doping, the electronic structures and formation energies of the available configurations are calculated and compared. We report that while the valence is formed by O-2p orbitals and conduction is made of V-3d orbitals in all configurations, the band width varies with the impurity configuration. Additionally, the formation energy is changing depending on where the dopant is located. Then the absorption coefficient and the refractive index are obtained using a modified HSE functional.</p>}},
author = {{Mirzai, Amin and Melin, Solveig and Ahadi, Aylin}},
issn = {{0927-0256}},
keywords = {{absorption coefficient; DFT; Orthovanadates; Rare Earth; refractive index; Tetragonal}},
language = {{eng}},
publisher = {{Elsevier}},
series = {{Computational Materials Science}},
title = {{Influence of impurity configuration on electronic and optical properties of Ce-doped YVO<sub>4</sub> : Semi-local & hybrid functionals}},
url = {{http://dx.doi.org/10.1016/j.commatsci.2022.111741}},
doi = {{10.1016/j.commatsci.2022.111741}},
volume = {{214}},
year = {{2022}},
}