Calculations of Al dopant in α-quartz using a variational implementation of the Perdew–Zunger self-interaction correction
The energetics and atomic structure associated with the localized hole formed near an Al-atom dopant in α -quartz are calculated using a variational, self-consistent implementation of the Perdew–Zunger self-interaction correction with complex optimal orbitals. This system has become an important tes...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2015-01-01
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| Series: | New Journal of Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/1367-2630/17/8/083006 |
| _version_ | 1827873856362119168 |
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| author | Hildur Gudmundsdóttir Elvar Ö Jónsson Hannes Jónsson |
| author_facet | Hildur Gudmundsdóttir Elvar Ö Jónsson Hannes Jónsson |
| author_sort | Hildur Gudmundsdóttir |
| collection | DOAJ |
| description | The energetics and atomic structure associated with the localized hole formed near an Al-atom dopant in α -quartz are calculated using a variational, self-consistent implementation of the Perdew–Zunger self-interaction correction with complex optimal orbitals. This system has become an important test problem for theoretical methodology since generalized gradient approximation energy functionals, as well as commonly used hybrid functionals, fail to produce a sufficiently localized hole due to the self-interaction error inherent in practical implementations of Kohn–Sham density functional theory. The self-interaction corrected calculations are found to give accurate results for the energy of the defect state with respect to both valence and conduction band edges as well as the experimentally determined atomic structure where only a single Al–O bond is lengthened by 11%. The HSE hybrid functional, as well as the PW91 generalized gradient approximation functional, however, gives too small an energy gap between the defect state and the valence band edge, overly delocalized spin density and lengthening of more than one Al–O bond. |
| first_indexed | 2024-03-12T16:43:02Z |
| format | Article |
| id | doaj.art-ecb8f8a377ac43c48e12f849f0f053b9 |
| institution | Directory Open Access Journal |
| issn | 1367-2630 |
| language | English |
| last_indexed | 2024-03-12T16:43:02Z |
| publishDate | 2015-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | New Journal of Physics |
| spelling | doaj.art-ecb8f8a377ac43c48e12f849f0f053b92023-08-08T14:22:34ZengIOP PublishingNew Journal of Physics1367-26302015-01-0117808300610.1088/1367-2630/17/8/083006Calculations of Al dopant in α-quartz using a variational implementation of the Perdew–Zunger self-interaction correctionHildur Gudmundsdóttir0Elvar Ö Jónsson1Hannes Jónsson2Science Institute and Faculty of Physical Sciences, University of Iceland, 107 Reykjavík, Iceland; Applied Physics Department, Aalto University, FI-00076 Aalto, Espoo, FinlandCOMP, Applied Physics Department, Aalto University, FI-00076 Aalto, Espoo, FinlandScience Institute and Faculty of Physical Sciences, University of Iceland, 107 Reykjavík, Iceland; Applied Physics Department, Aalto University, FI-00076 Aalto, Espoo, FinlandThe energetics and atomic structure associated with the localized hole formed near an Al-atom dopant in α -quartz are calculated using a variational, self-consistent implementation of the Perdew–Zunger self-interaction correction with complex optimal orbitals. This system has become an important test problem for theoretical methodology since generalized gradient approximation energy functionals, as well as commonly used hybrid functionals, fail to produce a sufficiently localized hole due to the self-interaction error inherent in practical implementations of Kohn–Sham density functional theory. The self-interaction corrected calculations are found to give accurate results for the energy of the defect state with respect to both valence and conduction band edges as well as the experimentally determined atomic structure where only a single Al–O bond is lengthened by 11%. The HSE hybrid functional, as well as the PW91 generalized gradient approximation functional, however, gives too small an energy gap between the defect state and the valence band edge, overly delocalized spin density and lengthening of more than one Al–O bond.https://doi.org/10.1088/1367-2630/17/8/083006Kohn–Sham density functional theoryPerdew–Zunger self-interaction correctiondefect state |
| spellingShingle | Hildur Gudmundsdóttir Elvar Ö Jónsson Hannes Jónsson Calculations of Al dopant in α-quartz using a variational implementation of the Perdew–Zunger self-interaction correction New Journal of Physics Kohn–Sham density functional theory Perdew–Zunger self-interaction correction defect state |
| title | Calculations of Al dopant in α-quartz using a variational implementation of the Perdew–Zunger self-interaction correction |
| title_full | Calculations of Al dopant in α-quartz using a variational implementation of the Perdew–Zunger self-interaction correction |
| title_fullStr | Calculations of Al dopant in α-quartz using a variational implementation of the Perdew–Zunger self-interaction correction |
| title_full_unstemmed | Calculations of Al dopant in α-quartz using a variational implementation of the Perdew–Zunger self-interaction correction |
| title_short | Calculations of Al dopant in α-quartz using a variational implementation of the Perdew–Zunger self-interaction correction |
| title_sort | calculations of al dopant in α quartz using a variational implementation of the perdew zunger self interaction correction |
| topic | Kohn–Sham density functional theory Perdew–Zunger self-interaction correction defect state |
| url | https://doi.org/10.1088/1367-2630/17/8/083006 |
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