Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition
Luecke A, Gerstmann U, Kühne TD, Schmidt WG (2017)
Publication Type: Journal article
Publication year: 2017
Journal
Book Volume: 38
Pages Range: 2276-2282
Journal Issue: 26
DOI: 10.1002/jcc.24878
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.
Involved external institutions
Germany (DE)How to cite
APA:
Luecke, A., Gerstmann, U., Kühne, T.D., & Schmidt, W.G. (2017). Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition. Journal of Computational Chemistry, 38(26), 2276-2282. https://doi.org/10.1002/jcc.24878
MLA:
Luecke, Andreas, et al. "Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition." Journal of Computational Chemistry 38.26 (2017): 2276-2282.
BibTeX: Download