DensityTool: A post-processing tool for space- and spin-resolved density of states from VASP

TL;DR

DensityTool is a new post-processing software for VASP that enhances the spatial resolution of local electronic and spin densities, aiding the analysis of complex heterogeneous materials.

Contribution

It introduces a simple method to construct high-resolution local charge and spin densities from VASP partial charge data, surpassing traditional atomic sphere projections.

Findings

Provides detailed visualization of local electronic structures.

Facilitates analysis of interfaces, defects, and adsorbed molecules.

Compatible with common visualization tools like Vesta.

Abstract

The knowledge of the local electronic structure of heterogeneous solid materials is crucial for understanding their electronic, magnetic, transport, optical, and other properties. VASP, one of the mostly used packages for density-functional calculations, provides local electronic structure either by projecting the electronic wave functions on atomic spheres, or as a band-decomposed partial charge density. Here, we present a simple tool which takes the partial charge density and the energy eigenvalues calculated by VASP as input and constructs local charge and spin densities. The new data provides a much better spatial resolution than the projection on the atomic spheres. It can be visualized directly in the real space e.g. with Vesta, or averaged along planes spanned by two of the lattice vectors of the periodic unit cell. The plane-averaged local (spin) density of states can be easily plotted e.g. as color-coded data using almost any plotting program. DensityTool can be applied to manipulate, visualize, and understand the local electronic structure of any system calculated with VASP. We expect it to be useful especially for researchers concerned with inhomogeneous systems, such as interfaces, defects, surfaces, adsorbed molecules, or hybrid inorganic-organic composites.