A first principles study of wurtzite-structure MnO

TL;DR

This study uses density functional theory to explore the properties of wurtzite-structure MnO, revealing its energetic viability, magnetostructural coupling, and enhanced piezoelectric response, with implications for ferromagnetic piezoelectric semiconductors.

Contribution

First principles calculations of wurtzite MnO showing its energetic stability, magnetostructural coupling, and piezoelectric properties, suggesting potential for ferromagnetic piezoelectric devices.

Findings

Wurtzite MnO is not energetically unfavorable compared to rocksalt MnO.

Wurtzite MnO exhibits strong magnetostructural coupling.

Wurtzite MnO has a larger piezoelectric response than ZnO.

Abstract

We present results of a density functional theory study of MnO in the wurtzite structure. Our motivation is provided by recent experiments reporting ferromagnetism in Mn-doped wurtzite structure ZnO. We find that wurtzite MnO a) is not strongly energetically disfavored as compared with the ground state rocksalt MnO, b) shows strong magnetostructural coupling and c) has a piezoelectric response that is larger than that of ZnO. These predictions augur well for the creation of ferromagnetic piezoelectric semiconductor based on Mn-doped ZnO.