Automated Bonding Analysis with Crystal Orbital Hamilton Populations

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 to quantify 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 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, as well as the influence of the Mn-Sb bonds on the magnetism in Yb14Mn1Sb11. Our contribution enables high-throughput bonding analysis and will facilitate the use of bonding information for machine learning studies.

Regulating the electronic structure of manganese-based materials to optimize the performance of zinc-ion batteries

“…Therefore, it has the advantage of being able to evaluate the relationship between adjacent bonds according to the obtained information about bond energy and covalent bond strength, which will provide more possibilities for its unique achievements in the characterization of the energy band structure. 204 Co-doped MnO 2 was prepared, and the improved ion transport kinetics and cycling stability of electrode performance were confirmed to be related to the optimization of the electronic structure. It is worth noting that foreign Co ions with different valency not only affect the performance of the initial electrode material but also the performance of the subsequent products, thus influencing the charging and discharging behavior of electrode materials during the whole electrochemical reaction process.…”

Structures of LaH10, EuH9, and UH8 superhydrides rationalized by electron counting and Jahn-Teller distortions in a covalent cluster model

“…3% was recommended as a threshold for a good projection in a recent study on high-throughput analysis with LOBSTER. 55 COHP analysis of LaH 10 and UH 8 was done with structures optimized at 0 GPa to maximise the quality of the projection. Phonon calculations were performed with VASP in the density functional perturbation theory (DFPT) framework, and the results were analysed using phonopy.…”

Hydride superconductor structures of LaH10, EuH9, and UH8 rationalized by electron counting and Jahn-Teller distortions in a covalent cluster model

“…3% was recommended as a threshold for a good projection in a recent study on high-throughput analysis with LOBSTER. 43 COHP analysis of LaH 10 and UH 8 was done with structures optimized at 0 GPa to maximise the quality of the projection.…”