Automated Bonding Analysis with Crystal Orbital Hamilton Populations

George, Janine;Petretto, Guido;Naik, Aakash;Esters, Marco;Hautier, Geoffroy;et.al.
(2022) ChemPlusChem — p. e202200123 (2022)

Files

george2022.pdf
  • Open Access
  • Adobe PDF
  • 6.7 MB
Download

Details

Authors
  • George, Janineorcid-logoUCLouvain
    Author
  • Petretto, GuidoUCLouvain
    Author
  • Naik, AakashFriedrich Schiller University Jena Institute of Condensed Matter Theory and Solid-State Optics - Jena(Germany)
    Author
  • Esters, MarcoDepartment of Chemistry University of Oregon Eugene,OR97403(USA)
    Author
  • Rignanese, Gian-Marcoorcid-logoUCLouvain
    Author
  • Hautier, GeoffroyUCLouvain
    Author
Show more
Abstract
Understanding crystalline structures based on their chemical bonding is growing in importance. In this context, chemical bonding can be studied with the Crystal Orbital Hamilton Population (COHP), allowing for quantifying interatomic bond strength. Here we present a new set of tools to automate the calculation of COHP and analyze the results. We use the program packages VASP and LOBSTER, and the Python packages atomate and pymatgen. The analysis produced by our tools includes plots, a textual description, and key data in a machine-readable format. To illustrate those capabilities, we have selected simple test compounds (NaCl, GaN), the oxynitrides BaTaO2N, CaTaO2N, and SrTaO2N, and the thermoelectric material Yb14Mn1Sb11. We show correlations between bond strengths and stabilities in the oxynitrides and the influence of the Mn.
Affiliations

Citations

  • APA
  • Chicago
  • FWB

George, J., Petretto, G., Naik, A., Esters, M., Jackson, A. J., Nelson, R., Dronskowski, R., Rignanese, G.-M., & Hautier, G. (2022). Automated Bonding Analysis with Crystal Orbital Hamilton Populations. ChemPlusChem, e202200123. https://doi.org/10.1002/cplu.202200123 (Original work published 2022)