---
_id: '18473'
abstract:
- lang: eng
  text: We investigate the band dispersion and related electronic properties of picene
    single crystals within the GW approximation for the electronic self-energy. The
    width of the upper highest occupied molecular orbital (HOMOu) band along the Γ–Y
    direction, corresponding to the b crystal axis in real space along which the molecules
    are stacked, is determined to be 0.60 eV and thus 0.11 eV larger than the value
    obtained from density-functional theory. As in our recent study of rubrene using
    the same methodology [S. Yanagisawa, Y. Morikawa, and A. Schindlmayr, Phys. Rev.
    B 88, 115438 (2013)], this increase in the bandwidth is due to the strong variation
    of the GW self-energy correction across the Brillouin zone, which in turn reflects
    the increasing hybridization of the HOMOu states of neighboring picene molecules
    from Γ to Y. In contrast, the width of the lower HOMO (HOMOl) band along Γ–Y remains
    almost unchanged, consistent with the fact that the HOMOl(Γ) and HOMOl(Y) states
    exhibit the same degree of hybridization, so that the nodal structure of the wave
    functions and the matrix elements of the self-energy correction are very similar.
article_number: 05FY02
article_type: original
author:
- first_name: Susumu
  full_name: Yanagisawa, Susumu
  last_name: Yanagisawa
- first_name: Yoshitada
  full_name: Morikawa, Yoshitada
  last_name: Morikawa
- first_name: Arno
  full_name: Schindlmayr, Arno
  id: '458'
  last_name: Schindlmayr
  orcid: 0000-0002-4855-071X
citation:
  ama: Yanagisawa S, Morikawa Y, Schindlmayr A. Theoretical investigation of the band
    structure of picene single crystals within the GW approximation. <i>Japanese Journal
    of Applied Physics</i>. 2014;53(5S1). doi:<a href="https://doi.org/10.7567/jjap.53.05fy02">10.7567/jjap.53.05fy02</a>
  apa: Yanagisawa, S., Morikawa, Y., &#38; Schindlmayr, A. (2014). Theoretical investigation
    of the band structure of picene single crystals within the GW approximation. <i>Japanese
    Journal of Applied Physics</i>, <i>53</i>(5S1), Article 05FY02. <a href="https://doi.org/10.7567/jjap.53.05fy02">https://doi.org/10.7567/jjap.53.05fy02</a>
  bibtex: '@article{Yanagisawa_Morikawa_Schindlmayr_2014, title={Theoretical investigation
    of the band structure of picene single crystals within the GW approximation},
    volume={53}, DOI={<a href="https://doi.org/10.7567/jjap.53.05fy02">10.7567/jjap.53.05fy02</a>},
    number={5S105FY02}, journal={Japanese Journal of Applied Physics}, publisher={IOP
    Publishing and The Japan Society of Applied Physics}, author={Yanagisawa, Susumu
    and Morikawa, Yoshitada and Schindlmayr, Arno}, year={2014} }'
  chicago: Yanagisawa, Susumu, Yoshitada Morikawa, and Arno Schindlmayr. “Theoretical
    Investigation of the Band Structure of Picene Single Crystals within the GW Approximation.”
    <i>Japanese Journal of Applied Physics</i> 53, no. 5S1 (2014). <a href="https://doi.org/10.7567/jjap.53.05fy02">https://doi.org/10.7567/jjap.53.05fy02</a>.
  ieee: 'S. Yanagisawa, Y. Morikawa, and A. Schindlmayr, “Theoretical investigation
    of the band structure of picene single crystals within the GW approximation,”
    <i>Japanese Journal of Applied Physics</i>, vol. 53, no. 5S1, Art. no. 05FY02,
    2014, doi: <a href="https://doi.org/10.7567/jjap.53.05fy02">10.7567/jjap.53.05fy02</a>.'
  mla: Yanagisawa, Susumu, et al. “Theoretical Investigation of the Band Structure
    of Picene Single Crystals within the GW Approximation.” <i>Japanese Journal of
    Applied Physics</i>, vol. 53, no. 5S1, 05FY02, IOP Publishing and The Japan Society
    of Applied Physics, 2014, doi:<a href="https://doi.org/10.7567/jjap.53.05fy02">10.7567/jjap.53.05fy02</a>.
  short: S. Yanagisawa, Y. Morikawa, A. Schindlmayr, Japanese Journal of Applied Physics
    53 (2014).
date_created: 2020-08-27T21:21:24Z
date_updated: 2025-12-16T08:04:51Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '230'
doi: 10.7567/jjap.53.05fy02
external_id:
  isi:
  - '000338316200158'
file:
- access_level: closed
  content_type: application/pdf
  creator: schindlm
  date_created: 2020-08-28T14:28:20Z
  date_updated: 2020-08-30T14:52:27Z
  description: © 2014 The Japan Society of Applied Physics
  file_id: '18579'
  file_name: Yanagisawa_2014_Jpn._J._Appl._Phys._53_05FY02.pdf
  file_size: 588607
  relation: main_file
  title: Theoretical investigation of the band structure of picene single crystals
    within the GW approximation
file_date_updated: 2020-08-30T14:52:27Z
has_accepted_license: '1'
intvolume: '        53'
isi: '1'
issue: 5S1
language:
- iso: eng
publication: Japanese Journal of Applied Physics
publication_identifier:
  eissn:
  - 1347-4065
  issn:
  - 0021-4922
publication_status: published
publisher: IOP Publishing and The Japan Society of Applied Physics
quality_controlled: '1'
status: public
title: Theoretical investigation of the band structure of picene single crystals within
  the GW approximation
type: journal_article
user_id: '16199'
volume: 53
year: '2014'
...