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Band widths and gaps from the Tran-Blaha functional : Comparison with many-body perturbation theory

Waroquiers, David ; Lherbier, Aurélien ; Miglio, Anna ; Stankovski, Martin LU ; Poncé, Samuel ; Oliveira, Micael J.T. ; Giantomassi, Matteo ; Rignanese, Gian Marco and Gonze, Xavier (2013) In Physical Review B - Condensed Matter and Materials Physics 87(7).
Abstract

For a set of ten crystalline materials (oxides and semiconductors), we compute the electronic band structures using the Tran-Blaha (TB09) functional. The band widths and gaps are compared with those from the local-density approximation (LDA) functional, many-body perturbation theory (MBPT), and experiments. At the density-functional theory (DFT) level, TB09 leads to band gaps in much better agreement with experiments than LDA. However, we observe that it globally underestimates, often strongly, the valence (and conduction) band widths (more than LDA). MBPT corrections are calculated starting from both LDA and TB09 eigenenergies and wave functions. They lead to a much better agreement with experimental data for band widths. The band gaps... (More)

For a set of ten crystalline materials (oxides and semiconductors), we compute the electronic band structures using the Tran-Blaha (TB09) functional. The band widths and gaps are compared with those from the local-density approximation (LDA) functional, many-body perturbation theory (MBPT), and experiments. At the density-functional theory (DFT) level, TB09 leads to band gaps in much better agreement with experiments than LDA. However, we observe that it globally underestimates, often strongly, the valence (and conduction) band widths (more than LDA). MBPT corrections are calculated starting from both LDA and TB09 eigenenergies and wave functions. They lead to a much better agreement with experimental data for band widths. The band gaps obtained starting from TB09 are close to those from quasiparticle self-consistent GW calculations, at a much reduced cost. Finally, we explore the possibility to tune one of the semiempirical parameters of the TB09 functional in order to obtain simultaneously better band gaps and widths. We find that these requirements are conflicting.

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publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review B - Condensed Matter and Materials Physics
volume
87
issue
7
article number
075121
publisher
American Physical Society
external identifiers
  • scopus:84874519383
ISSN
1098-0121
DOI
10.1103/PhysRevB.87.075121
language
English
LU publication?
no
id
04be1154-43bf-4ed3-a52f-76e5f1845443
date added to LUP
2019-03-06 14:48:36
date last changed
2022-04-25 21:52:55
@article{04be1154-43bf-4ed3-a52f-76e5f1845443,
  abstract     = {{<p>For a set of ten crystalline materials (oxides and semiconductors), we compute the electronic band structures using the Tran-Blaha (TB09) functional. The band widths and gaps are compared with those from the local-density approximation (LDA) functional, many-body perturbation theory (MBPT), and experiments. At the density-functional theory (DFT) level, TB09 leads to band gaps in much better agreement with experiments than LDA. However, we observe that it globally underestimates, often strongly, the valence (and conduction) band widths (more than LDA). MBPT corrections are calculated starting from both LDA and TB09 eigenenergies and wave functions. They lead to a much better agreement with experimental data for band widths. The band gaps obtained starting from TB09 are close to those from quasiparticle self-consistent GW calculations, at a much reduced cost. Finally, we explore the possibility to tune one of the semiempirical parameters of the TB09 functional in order to obtain simultaneously better band gaps and widths. We find that these requirements are conflicting.</p>}},
  author       = {{Waroquiers, David and Lherbier, Aurélien and Miglio, Anna and Stankovski, Martin and Poncé, Samuel and Oliveira, Micael J.T. and Giantomassi, Matteo and Rignanese, Gian Marco and Gonze, Xavier}},
  issn         = {{1098-0121}},
  language     = {{eng}},
  month        = {{02}},
  number       = {{7}},
  publisher    = {{American Physical Society}},
  series       = {{Physical Review B - Condensed Matter and Materials Physics}},
  title        = {{Band widths and gaps from the Tran-Blaha functional : Comparison with many-body perturbation theory}},
  url          = {{http://dx.doi.org/10.1103/PhysRevB.87.075121}},
  doi          = {{10.1103/PhysRevB.87.075121}},
  volume       = {{87}},
  year         = {{2013}},
}