@article{13238,
  abstract     = {{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       = {{Lücke, Andreas and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf G.}},
  journal      = {{Journal of Computational Chemistry}},
  keywords     = {{density functional theory, bonding, crystal orbital Hamilton population, indium nanowires, phase transition}},
  number       = {{26}},
  pages        = {{2276--2282}},
  title        = {{{Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition}}},
  doi          = {{10.1002/jcc.24878}},
  volume       = {{38}},
  year         = {{2017}},
}