Work function of {\alpha}-Fe_{2}O_{3} : a DFT calculation

TL;DR

This study uses density functional theory to calculate the work functions of two surfaces of { extalpha}-Fe_{2}O_{3}, revealing their near nonpolarized nature and specific work function values.

Contribution

It provides new theoretical work function values for { extalpha}-Fe_{2}O_{3} surfaces using DFT and symmetry slab models.

Findings

Work functions are 6.10 eV and 5.49 eV for the two surfaces.

Both surfaces are nearly nonpolarized.

The study advances understanding of { extalpha}-Fe_{2}O_{3} surface electronic properties.

Abstract

The work functions of (001) and (00 -1) surfaces of {\alpha}-Fe_{2}O_{3} are investigated with density functional theory and symmetry slab model. These two surfaces are found to be almost nonpolarized and their work functions are 6.10 eV and 5.49 eV respectively.