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Efficient PAW‐based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition
Author(s) -
Lücke Andreas,
Gerstmann Uwe,
Kühne Thomas D.,
Schmidt Wolf G.
Publication year - 2017
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24878
Subject(s) - bond strength , bond , phase transition , phase (matter) , chemistry , materials science , computational chemistry , thermodynamics , nanotechnology , physics , business , organic chemistry , adhesive , finance , layer (electronics)
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.