On this page, we describe how to compute the work function using outputs from a DFT calculation performed using VASP. We detail best practices, required INCAR tags, and possible pitfalls.

We review standard experimental approaches to measure work function and the use of density functional theory (DFT) as a computational tool to predict work function. We then discuss the …

Nov 3, 2006 · This paper reports density functional theory (DFT) electronic structure calculations of the valence band offsets (VBO) between TiN and cristobalyte $\mathrm {Si} {\mathrm {O}}_ …

Oct 14, 2024 · By calculating the energy difference between the highest occupied molecular orbital and the vacuum level, DFT can accurately determine the work function of a material, …

Mar 20, 2024 · This work presents a high-throughput workflow using density functional theory (DFT) to calculate the work function and cleavage energy of 33,631 slabs (58,332 work …

Jul 16, 2020 · Recent computational studies using Density Functional Theory (DFT) have demonstrated that DFT-calculated work function values for metals tend to agree well (within …

Jul 28, 2020 · You are right in that the Work function (the term is more pertinent to metals in my opinion) or Ionization energy (a generic term) can be calculated as: E vac - E HOMO. You can …

Mar 22, 2023 · The work function, which is the energy barrier for an electron escaping from the surface of a material, is a fundamental material surface property with many applications …

This document explains how to calculate the work function of a surface, using Quantum Espresso. The example case is the (001) surface of fcc aluminum, modeled by a slab with 3 layers of …

In this tutorial you will learn how to compute the work function of a metallic surface using ATK. You will create a slab model of Ag (100) surface, use ghost atoms to improve the description …