AI Article Synopsis
- * This method enables the analysis of chemical interactions in large and complex atomic systems by deriving information from band-structure calculations.
- * The effectiveness of this COHP implementation is illustrated through a detailed study of the metal-insulator transition in indium wires on a silicon surface, revealing that bonding between In atoms in zigzag chains significantly influences this phase change.
Article 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.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1002/jcc.24878 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!