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  4. Absorption lines of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>F</mml:mi></mml:math> centers in MgO and CaO through time-dependent hybrid-functional theory calculations
 
research article

Absorption lines of F centers in MgO and CaO through time-dependent hybrid-functional theory calculations

Franckel, Mathilde L. D.  
•
Falletta, Stefano  
•
Chen, Wei  
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September 4, 2025
Physical Review B

We investigate the absorption spectra of the $F$ centers in MgO and CaO using material-specific hybrid functionals combined with time-dependent hybrid-functional theory calculations. Our study accounts for electron-hole interaction, zero-phonon renormalization, and finite-size effects, which are all found to contribute to the achieved accuracy. The spectra of the neutral states solely present absorption lines stemming from internal defect-to-defect transitions without involving conduction band states of the host. At variance, the spectra of the singly positively charged states show two lines, one analogous to those seen in the neutral states and an extra line corresponding to electron excitations from the valence band to the unoccupied defect level in the band gap. In MgO, the three transition energies pertaining to these two charged states are found to coincide, but are spread out in the case of CaO. The agreement with the energies of experimental lines is excellent, indicating that our scheme reaches an accuracy of 0.2 eV or better.

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Type
research article
DOI
10.1103/d78q-93fc
Author(s)
Franckel, Mathilde L. D.  

École Polytechnique Fédérale de Lausanne

Falletta, Stefano  

École Polytechnique Fédérale de Lausanne

Chen, Wei  

École Polytechnique Fédérale de Lausanne

Pasquarello, Alfredo  

École Polytechnique Fédérale de Lausanne

Date Issued

2025-09-04

Publisher

American Physical Society (APS)

Published in
Physical Review B
Volume

112

Issue

10

Article Number

104101

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
FunderFunding(s)Grant NumberGrant URL

NCCR Catalysis

Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

Centro Svizzero di Calcolo Scientifico

s1122,lp60

Available on Infoscience
September 15, 2025
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/254008
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