Journal of Computational Chemistry
Journal of Computational Chemistry
4 years ago

Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition

Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition
Thomas D. Kühne, Uwe Gerstmann, Andreas Lücke, Wolf G. Schmidt
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. An optimized implementation of a bonding indicator tool is used here to investigate the insulator-metal phase transition in indium nanowires on a Si(111) surface. The bonding point of view gives an intuitive access to the microscopic details and allows for a deeper understanding of the phase transition mechanism and driving forces.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/jcc.24878

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