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Managing the superc...
Managing the supercell approximation for charged defects in semiconductors : Finite-size scaling, charge correction factors, the band-gap problem, and the ab initio dielectric constant
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- Castleton, Christopher, 1969- (författare)
- Mittuniversitetet,KTH,Mälardalens universitet,Utbildningsvetenskap och Matematik,Uppsala universitet, Sweden,Materialfysik,Institutionen för informationsteknologi och medier (-2013),Fysik IV
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- Höglund, Andreas (författare)
- Uppsala universitet,Fysiska institutionen,Fysik IV,Condensed Matter Theory
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- Mirbt, Susanne (författare)
- Uppsala universitet,Fysiska institutionen,Fysik IV,Condensed Matter Theory
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(creator_code:org_t)
- 2006
- 2006
- Engelska.
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 73:035215, s. 11-
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Abstract
Ämnesord
Stäng
- The errors arising in ab initio density functional theory studies of semiconductor point defects using the supercell approximation are analyzed. It is demonstrated that (a) the leading finite size errors are inverse linear and inverse cubic in the supercell size and (b) finite size scaling over a series of supercells gives reliable isolated charged defect formation energies to around +-0.05 eV. The scaled results are used to test three correction methods. The Makov-Payne method is insufficient, but combined with the scaling parameters yields an ab initio dielectric constant of 11.6+-4.1 for InP. Gamma point corrections for defect level dispersion are completely incorrect, even for shallow levels, but realigning the total potential in real-space between defect and bulk cells actually corrects the electrostatic defect-defect interaction errors as well. Isolated defect energies to +-0.1 eV are then obtained using a 64 atom supercell, though this does not improve for larger cells. Finally, finite size scaling of known dopant levels shows how to treat the band gap problem: in < or = 200 atom supercells with no corrections, continuing to consider levels into the theoretical conductin band (extended gap) comes closest to experiment. However, for larger cells or when supercell approximation errors are removed, a scissors scheme stretching the theoretical band gap onto the experimental one is in fact correct.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Nyckelord
- Semiconductor defects
- DFT
- theory
- InP
- supercell approximation errors
- Defects and diffusion
- Defekter och diffusion
- Physics
- NATURAL SCIENCES
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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