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First-principles study of luminescence and electronic properties of Ce-doped Y2SiO5

Mirzai, Amin LU and Ahadi, Aylin LU (2023) In The Journal of chemical physics 159(16).
Abstract
The transition of energy from the 4f to the 5d state is a fundamental element driving various applications, such as phosphors and optoelectronic devices. The positioning of the 4f ground states and the 5d excited states significantly influences this energy shift. In our research, we delve into the placement of these states utilizing a hybrid DFT combined with spin-orbit coupling (SOC) via the supercell method. Additionally, we scrutinize the transition energy, applying the constrained density functional theory (cDFT) approach in conjunction with the $\Delta$SCF method.
Our study illustrates that the synergy of cDFT and SOC generates a discrepancy of about 2\% for Ce1 and 4\% for Ce2 when comparing the calculated results to experimental... (More)
The transition of energy from the 4f to the 5d state is a fundamental element driving various applications, such as phosphors and optoelectronic devices. The positioning of the 4f ground states and the 5d excited states significantly influences this energy shift. In our research, we delve into the placement of these states utilizing a hybrid DFT combined with spin-orbit coupling (SOC) via the supercell method. Additionally, we scrutinize the transition energy, applying the constrained density functional theory (cDFT) approach in conjunction with the $\Delta$SCF method.
Our study illustrates that the synergy of cDFT and SOC generates a discrepancy of about 2\% for Ce1 and 4\% for Ce2 when comparing the calculated results to experimental data. Moreover, We have determined the positions of the 4f ground states to be 2.73 eV above the Valence Band Maximum (VBM) for Ce1 and 2.70 eV for Ce2. We also note a tight correlation between the 5d levels identified in the experimental data and the theoretical outcomes derived from wave function calculations at the CASPT2 (Complete Active Space with Second-order Perturbation Theory) accuracy level. (Less)
Please use this url to cite or link to this publication:
author
and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
The Journal of chemical physics
volume
159
issue
16
article number
164301
publisher
American Institute of Physics (AIP)
external identifiers
  • pmid:37870136
  • scopus:85175262677
ISSN
0021-9606
DOI
10.1063/5.0165432
language
English
LU publication?
yes
id
9de8c69b-7dfa-4026-9bfb-c511b56b55b1
date added to LUP
2023-10-23 16:27:36
date last changed
2023-11-05 04:01:19
@article{9de8c69b-7dfa-4026-9bfb-c511b56b55b1,
  abstract     = {{The transition of energy from the 4f to the 5d state is a fundamental element driving various applications, such as phosphors and optoelectronic devices. The positioning of the 4f ground states and the 5d excited states significantly influences this energy shift. In our research, we delve into the placement of these states utilizing a hybrid DFT combined with spin-orbit coupling (SOC) via the supercell method. Additionally, we scrutinize the transition energy, applying the constrained density functional theory (cDFT) approach in conjunction with the $\Delta$SCF method.<br/>Our study illustrates that the synergy of cDFT and SOC generates a discrepancy of about 2\% for Ce1 and 4\% for Ce2 when comparing the calculated results to experimental data. Moreover, We have determined the positions of the 4f ground states to be 2.73 eV above the Valence Band Maximum (VBM) for Ce1 and 2.70 eV for Ce2. We also note a tight correlation between the 5d levels identified in the experimental data and the theoretical outcomes derived from wave function calculations at the CASPT2 (Complete Active Space with Second-order Perturbation Theory) accuracy level.}},
  author       = {{Mirzai, Amin and Ahadi, Aylin}},
  issn         = {{0021-9606}},
  language     = {{eng}},
  month        = {{10}},
  number       = {{16}},
  publisher    = {{American Institute of Physics (AIP)}},
  series       = {{The Journal of chemical physics}},
  title        = {{First-principles study of luminescence and electronic properties of Ce-doped Y2SiO5}},
  url          = {{http://dx.doi.org/10.1063/5.0165432}},
  doi          = {{10.1063/5.0165432}},
  volume       = {{159}},
  year         = {{2023}},
}