Theoretical Study of Lithium Ionic Conductors by Electronic Stress Tensor Density and Electronic Kinetic Energy Density

Abstract

We analyze the electronic structure of lithium ionic conductors, $\mathrm{L}{\mathrm{i}}_3\mathrm{P}{\mathrm{O}}_4$ and $\mathrm{L}{\mathrm{i}}_3\mathrm{P}{\mathrm{S}}_4$, using the electronic stress tensor density and kinetic energy density with special focus on the ionic bonds among them. We find that, as long as we examine the pattern of the eigenvalues of the electronic stress tensor density, we cannot distinguish between the ionic bonds and bonds among metalloid atoms. We then show that they can be distinguished by looking at the morphology of the electronic interface, the zero surface of the electronic kinetic energy density.

30 pages, 7 figures

References in corpus (3)

• Quantum Stress Focusing in Descriptive Chemistry
• A Theoretical Study on a Reaction of Iron(III) Hydroxide with Boron Trichloride by Ab Initio Calculation
• Electronic stress tensor of the hydrogen molecular ion: Comparison between the exact wave function and approximate wave functions using Gaussian basis sets