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

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.

Bonding heterogeneity and lone pair induced anharmonicity resulted in ultralow thermal conductivity and promising thermoelectric properties in n-type AgPbBiSe3

“…We now present the crystal orbital Hamilton population (COHP) analysis, in which the energy of electronic states of a crystal is partitioned into pairwise orbital interactions, enabling quantification of the role of atomic orbitals in chemical bonding 36,37. Moreover, the integrated COHP (iCOHP) gives the contribution of a chemical bond to the band energy, indicating its strength 38,39. Here, we have used the LOBSTER code36 COHP analysis of different nearest neighbor pairs of atoms of AgPbBiSe 3 .…”

Enhancing surface oxygen retention through theory-guided doping selection in Li1−xNiO2 for next-generation lithium-ion batteries

“…To investigate the nature of the chemical bonding between doping element and oxygen, we perform projected crystal orbital Hamiltonian population (pCOHP) analysis on the electronic wavefunctions using the LOBSTER codes. 57 The integration of pCOHP (ICOHP) up to the Fermi level yields a measure of the dopant-oxygen bond hybridization, 58,59 which is used to analyze and correlate oxygen loss with local bonding environments and electronic features.…”

Beyond the molecular movie: Dynamics of bands and bonds during a photoinduced phase transition

“…A crystal orbital Hamilton population analysis based on a projector augmented wave implementation (38) is used to quantify the surface bond strengths (Fig. 4D-F).…”