---
_id: '13238'
abstract:
- lang: eng
  text: A numerically efficient yet highly accurate implementation of the crystal
    orbital Hamilton population (COHP) scheme for plane-wave calculations is presented.
    It is based on the projector-augmented wave (PAW) formalism in combination with
    norm-conserving pseudopotentials and allows to extract chemical interactions between
    atoms from band-structure calculations even for large and complex systems. The
    potential of the present COHP implementation is demonstrated by an in-depth analysis
    of the intensively investigated metal-insulator transition in atomic-scale indium
    wires self-assembled on the Si(111) surface. Thereby bond formation between In
    atoms of adjacent zigzag chains is found to be instrumental for the phase change.
    © 2017 Wiley Periodicals, Inc.
author:
- first_name: Andreas
  full_name: Lücke, Andreas
  last_name: Lücke
- first_name: Uwe
  full_name: Gerstmann, Uwe
  last_name: Gerstmann
- first_name: Thomas D.
  full_name: Kühne, Thomas D.
  last_name: Kühne
- first_name: Wolf G.
  full_name: Schmidt, Wolf G.
  last_name: Schmidt
citation:
  ama: Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength
    analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition. <i>Journal
    of Computational Chemistry</i>. 2017;38(26):2276-2282. doi:<a href="https://doi.org/10.1002/jcc.24878">10.1002/jcc.24878</a>
  apa: Lücke, A., Gerstmann, U., Kühne, T. D., &#38; Schmidt, W. G. (2017). Efficient
    PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4
    × 1) phase transition. <i>Journal of Computational Chemistry</i>, <i>38</i>(26),
    2276–2282. <a href="https://doi.org/10.1002/jcc.24878">https://doi.org/10.1002/jcc.24878</a>
  bibtex: '@article{Lücke_Gerstmann_Kühne_Schmidt_2017, title={Efficient PAW-based
    bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase
    transition}, volume={38}, DOI={<a href="https://doi.org/10.1002/jcc.24878">10.1002/jcc.24878</a>},
    number={26}, journal={Journal of Computational Chemistry}, author={Lücke, Andreas
    and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf G.}, year={2017}, pages={2276–2282}
    }'
  chicago: 'Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf G. Schmidt. “Efficient
    PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) – (4
    × 1) Phase Transition.” <i>Journal of Computational Chemistry</i> 38, no. 26 (2017):
    2276–82. <a href="https://doi.org/10.1002/jcc.24878">https://doi.org/10.1002/jcc.24878</a>.'
  ieee: A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based
    bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase
    transition,” <i>Journal of Computational Chemistry</i>, vol. 38, no. 26, pp. 2276–2282,
    2017.
  mla: Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding
    the In/Si(111)(8 × 2) – (4 × 1) Phase Transition.” <i>Journal of Computational
    Chemistry</i>, vol. 38, no. 26, 2017, pp. 2276–82, doi:<a href="https://doi.org/10.1002/jcc.24878">10.1002/jcc.24878</a>.
  short: A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational
    Chemistry 38 (2017) 2276–2282.
date_created: 2019-09-16T12:39:15Z
date_updated: 2022-01-06T06:51:31Z
department:
- _id: '304'
doi: 10.1002/jcc.24878
intvolume: '        38'
issue: '26'
keyword:
- density functional theory
- bonding
- crystal orbital Hamilton population
- indium nanowires
- phase transition
language:
- iso: eng
page: 2276-2282
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Computational Chemistry
publication_status: published
status: public
title: Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8
  × 2) – (4 × 1) phase transition
type: journal_article
user_id: '71692'
volume: 38
year: '2017'
...