A first principles study of wurtzite-structure MnO

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.

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• A self-interaction corrected pseudopotential scheme for magnetic and strongly-correlated systems
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Cited by in corpus (4)

• Coupling between magnetic ordering and structural instabilities in perovskite biferroics: A first-principles study
• Improved electronic structure and magnetic exchange interactions in transition metal oxides
• Phase Stability and Properties of Manganese Oxide Polymorphs: Assessment and Insights from Diffusion Monte Carlo
• Collinear and non-collinear spin ground state of wurtzite CoO