Half-Metallicity of Wurtzite NiO and ZnO/NiO (0001) Interface: First Principles Simulation

TL;DR

This study uses first principles calculations to show that the wurtzite NiO/ZnO (0001) interface retains half-metallicity and ferromagnetism, suggesting potential for spintronic applications.

Contribution

It demonstrates that the half-metallic behavior of wurtzite NiO persists at the ZnO/NiO interface using DFT+U, highlighting its potential as a spin-polarized current electrode.

Findings

Half-metallicity is retained at the interface.

The interface maintains ferromagnetic ground state.

Half-metallicity is localized and slightly weakened near the interface.

Abstract

First principles calculations based on density functional theory are performed to investigate the structural, electronic and magnetic properties of wurtzite ZnO/NiO (0001) interface. By using DFT+U method we discover that the half-metallic behavior of wurtzite NiO (w-NiO) retains in the ZnO/NiO (0001) interface. Through analyses of density of state, charge population and magnetic moments, we find the half-metallicity is weakened around the interface but interface effect is quite localized. More over the interface system keeps a ferromagnetic ground state as bulk w-NiO does. Based on the simulations of epitaxial growth case, w-NiO is predicted to be a promising candidate of electrode for the injection of spin polarized currents.