Influence of impurity configuration on electronic and optical properties of Ce-doped YVO4: Semi-local & hybrid functionals

Amin Mirzai; Solveig Melin; Aylin Ahadi

doi:10.1016/j.commatsci.2022.111741

Influence of impurity configuration on electronic and optical properties of Ce-doped YVO₄: Semi-local & hybrid functionals

Research output: Contribution to journal › Article › peer-review

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 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.

Original language	English
Article number	111741
Journal	Computational Materials Science
Volume	214
DOIs	https://doi.org/10.1016/j.commatsci.2022.111741
Publication status	Published - 2022 Nov

Bibliographical note

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)

Subject classification (UKÄ)

Condensed Matter Physics (including Material Physics, Nano Physics)

Free keywords

absorption coefficient
DFT
Orthovanadates
Rare Earth
refractive index
Tetragonal

Access to Document

10.1016/j.commatsci.2022.111741Licence: CC BY

Cite this

@article{625f8624bdc04335b37facb0ffe72b2d,

title = "Influence of impurity configuration on electronic and optical properties of Ce-doped YVO4: Semi-local & hybrid functionals",

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 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.",

keywords = "absorption coefficient, DFT, Orthovanadates, Rare Earth, refractive index, Tetragonal",

author = "Amin Mirzai and Solveig Melin and Aylin Ahadi",

note = "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, Link{\"o}ping 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, Link{\"o}ping University, and at the PDC, Royal institute of technology. Publisher Copyright: {\textcopyright} 2022 The Author(s)",

year = "2022",

month = nov,

doi = "10.1016/j.commatsci.2022.111741",

language = "English",

volume = "214",

journal = "Computational Materials Science",

issn = "0927-0256",

publisher = "Elsevier",

}

TY - JOUR

T1 - Influence of impurity configuration on electronic and optical properties of Ce-doped YVO4

T2 - Semi-local & hybrid functionals

AU - Mirzai, Amin

AU - Melin, Solveig

AU - Ahadi, Aylin

N1 - 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)

PY - 2022/11

Y1 - 2022/11

N2 - 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.

AB - 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.

KW - absorption coefficient

KW - DFT

KW - Orthovanadates

KW - Rare Earth

KW - refractive index

KW - Tetragonal

U2 - 10.1016/j.commatsci.2022.111741

DO - 10.1016/j.commatsci.2022.111741

M3 - Article

AN - SCOPUS:85138442378

SN - 0927-0256

VL - 214

JO - Computational Materials Science

JF - Computational Materials Science

M1 - 111741

ER -