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http://hdl.handle.net/2445/165598
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DC Field | Value | Language |
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dc.contributor.author | Morales García, Ángel | - |
dc.contributor.author | Valero Montero, Rosendo | - |
dc.contributor.author | Illas i Riera, Francesc | - |
dc.date.accessioned | 2020-06-15T15:13:08Z | - |
dc.date.available | 2020-06-15T15:13:08Z | - |
dc.date.issued | 2017-08-09 | - |
dc.identifier.issn | 1932-7447 | - |
dc.identifier.uri | http://hdl.handle.net/2445/165598 | - |
dc.description.abstract | Band structure calculations based on density functional theory (DFT) with local or gradient-corrected exchange-correlation potentials are known to severely underestimate the band gap of semiconducting and insulating materials. Alternative approaches have been proposed: from semiempirical setups, such as the so-called DFT +U, to hybrid density functionals using a fraction of nonlocal Fock exchange, to modifications of semilocal density functionals. However, the resulting methods appear to be material dependent and lack theoretical rigor. The rigorous many-body perturbation theory based on GW methods provides accurate results but at a very high computational cost. Hereby, we show that a linear correlation between the electronic band gaps obtained from standard DFT and GW approaches exists for most materials and argue that (1) this is a strong indication that the problem of predicting band gaps from standard DFT calculation arises from the assignment of a physical meaning to the Kohn-Sham energy levels rather than from intrinsic errors of the DFT methods and (2) it provides a practical way to obtain GW-like quality results from standard DFT calculations. The latter will be especially useful for systems where the unit cell involves a large number of atoms as in the case of doped or defect-containing materials for which GW calculations become unfeasible. | - |
dc.format.extent | 5 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | American Chemical Society | - |
dc.relation.isformatof | Versió postprint del document publicat a: https://doi.org/10.1021/acs.jpcc.7b07421 | - |
dc.relation.ispartof | Journal of Physical Chemistry C, 2017, vol. 121, num. 34, p. 18862-18866 | - |
dc.relation.uri | https://doi.org/10.1021/acs.jpcc.7b07421 | - |
dc.rights | (c) American Chemical Society , 2017 | - |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Teoria del funcional de densitat | - |
dc.subject.classification | Conductivitat elèctrica | - |
dc.subject.other | Density functionals | - |
dc.subject.other | Electric conductivity | - |
dc.title | An empirical, yet practical way to predict the band gap in solids by using density functional band structure calculations | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 676216 | - |
dc.date.updated | 2020-06-15T15:13:09Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
Files in This Item:
File | Description | Size | Format | |
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676216.pdf | 515.67 kB | Adobe PDF | View/Open |
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