Transition energies and oscillator strength calculated for d–s symmetry-forbidden electronic transition for Cu+ impurities in sodium fluoride host lattice

Uhl, Elmar; Leitão, Alexandre A.; Rocha, Alexandre B.

doi:10.1016/j.chemphys.2011.08.011

Cited by 7 publications

(2 citation statements)

References 26 publications

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“…These bands have been attributed to 3d 10 →3d 9 4s 1 transition states of Cu+. Theoretical calculations of the oscillator strength of Cu+ 3d 10 →3d 9 4s 1 transitions in NaCl hosts were performed to verify this conclusion [30]. Recently, Density Functional Theory (DFT) calculation of the electronic and optical properties of LiF:Cu+ was carried out, employing the CASTEP code within the pseudopotential approximation and reporting the formation of a band in the middle of the electronic bandgap due to copper (Cu) [31].…”

Section: Introductionmentioning

confidence: 92%

Cu-Doped KCl Unfolded Band Structure and Optical Properties Studied by DFT Calculations

Castillo-Quevedo¹,

Cabellos²,

Aceves³

et al. 2020

Preprint

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The unfolded band structure and optical properties of Cu-doped KCl crystals were computed by first principles within the framework of density functional theory, implemented in the ABINIT electronic structure package utilizing pseudopotential approximation and a plane-wave basis set. From a theoretical point of view, Cu substitution into pristine KCl crystals requires calculation by the supercell (SC) method. This procedure shrinks the Brillouin zone, resulting in a folded band structure that is difficult to interpret. To solve this problem and gain insight into the effect of copper ions (Cu+) on electronic properties, the band structure of SC KCl:Cu was unfolded to make a direct comparison with the band structure of the primitive cell (PC) of pristine KCl. To understand the effect of Cu substitution on optical absorption, we calculated the imaginary part of the dielectric function of KCl:Cu through a sum-over-states formalism and broke it down into different band contributions by partially making an iterated cumulative sum (ICS) of selected valence and conduction bands. Consequently, we identified those interband transitions that give rise to the absorption peaks due to the Cu+ ion. These transitions involve valence and conduction bands formed by the Cu-3d and Cu-4s electronic states

show abstract

Section: Introductionmentioning

confidence: 92%

Cu-Doped KCl Unfolded Band Structure and Optical Properties Studied by DFT Calculations

Castillo-Quevedo¹,

Cabellos²,

Aceves³

et al. 2020

Preprint

View full text Add to dashboard Cite

show abstract

“…These bands have been attributed to 3d 10 →3d 9 4s 1 transition states of Cu + . Theoretical calculations of the oscillator strength of Cu + 3d 10 →3d 9 4s 1 transitions in NaF hosts were performed to verify this conclusion [ 30 ]. Recently, density functional theory (DFT) calculation of the electronic and optical properties of LiF:Cu + was carried out, employing the materials modelling code based on a quantum mechanical description of electrons (CASTEP code) within the pseudopotential approximation and reporting the formation of a band in the middle of the electronic bandgap due to copper (Cu) [ 31 ].…”

Section: Introductionmentioning

confidence: 99%

Cu-Doped KCl Unfolded Band Structure and Optical Properties Studied by DFT Calculations

et al. 2020

View full text Add to dashboard Cite

The unfolded band structure and optical properties of Cu-doped KCl crystals were computed by first principles within the framework of density functional theory, implemented in the ABINIT software program, utilizing pseudopotential approximation and a plane-wave basis set. From a theoretical point of view, Cu substitution into pristine KCl crystals requires calculation by the supercell (SC) method. This procedure shrinks the Brillouin zone, resulting in a folded band structure that is difficult to interpret. To solve this problem and gain insight into the effect of copper ions (Cu+) on electronic properties, the band structure of SC KCl:Cu was unfolded to make a direct comparison with the band structure of the primitive cell (PC) of pristine KCl. To understand the effect of Cu substitution on optical absorption, we calculated the imaginary part of the dielectric function of KCl:Cu through a sum-over-states formalism and broke it down into different band contributions by partially making an iterated cumulative sum (ICS) of selected valence and conduction bands. Consequently, we identified those interband transitions that give rise to the absorption peaks due to the Cu+ ion. These transitions involve valence and conduction bands formed by the Cu-3d and Cu-4s electronic states.

show abstract

Comparison among several vibronic coupling methods

Torres¹,

Moura

Oliveira³

et al. 2022

J Mol Model

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Transition energies and oscillator strength calculated for d–s symmetry-forbidden electronic transition for Cu+ impurities in sodium fluoride host lattice

Cited by 7 publications

References 26 publications

Cu-Doped KCl Unfolded Band Structure and Optical Properties Studied by DFT Calculations

Cu-Doped KCl Unfolded Band Structure and Optical Properties Studied by DFT Calculations

Cu-Doped KCl Unfolded Band Structure and Optical Properties Studied by DFT Calculations

Comparison among several vibronic coupling methods

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