Details
| Original language | English |
|---|---|
| Article number | 104106 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 82 |
| Issue number | 10 |
| Publication status | Published - 10 Sept 2010 |
Abstract
We present in this work the electronic structure and transition energies (both thermodynamic and optical) of Cl vacancies in NaCl by hybrid density functionals. The underestimated transition energies by the semilocal functional inherited from the band-gap problem are recovered by the PBE0 hybrid functional through the nonlocal exact exchange, whose amount is adjusted to reproduce the experimental band gap. The hybrid functional also gives a better account of the lattice relaxation for the defect systems arising from the reduced self-interaction. On the other hand, the quantitative agreement with experimental vertical transition energy cannot be achieved with hybrid functionals due to the inaccurate descriptions of the ionization energies of the localized defect and the positions of the band edges.
ASJC Scopus subject areas
- Materials Science(all)
- Electronic, Optical and Magnetic Materials
- Physics and Astronomy(all)
- Condensed Matter Physics
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In: Physical Review B - Condensed Matter and Materials Physics, Vol. 82, No. 10, 104106, 10.09.2010.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Color centers in NaCl by hybrid functionals
AU - Chen, Wei
AU - Tegenkamp, Christoph
AU - Pfnür, Herbert
AU - Bredow, Thomas
PY - 2010/9/10
Y1 - 2010/9/10
N2 - We present in this work the electronic structure and transition energies (both thermodynamic and optical) of Cl vacancies in NaCl by hybrid density functionals. The underestimated transition energies by the semilocal functional inherited from the band-gap problem are recovered by the PBE0 hybrid functional through the nonlocal exact exchange, whose amount is adjusted to reproduce the experimental band gap. The hybrid functional also gives a better account of the lattice relaxation for the defect systems arising from the reduced self-interaction. On the other hand, the quantitative agreement with experimental vertical transition energy cannot be achieved with hybrid functionals due to the inaccurate descriptions of the ionization energies of the localized defect and the positions of the band edges.
AB - We present in this work the electronic structure and transition energies (both thermodynamic and optical) of Cl vacancies in NaCl by hybrid density functionals. The underestimated transition energies by the semilocal functional inherited from the band-gap problem are recovered by the PBE0 hybrid functional through the nonlocal exact exchange, whose amount is adjusted to reproduce the experimental band gap. The hybrid functional also gives a better account of the lattice relaxation for the defect systems arising from the reduced self-interaction. On the other hand, the quantitative agreement with experimental vertical transition energy cannot be achieved with hybrid functionals due to the inaccurate descriptions of the ionization energies of the localized defect and the positions of the band edges.
UR - http://www.scopus.com/inward/record.url?scp=77957563385&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.82.104106
DO - 10.1103/PhysRevB.82.104106
M3 - Article
AN - SCOPUS:77957563385
VL - 82
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
SN - 1098-0121
IS - 10
M1 - 104106
ER -