First-principles study of wurtzite-structure MnO

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 compared with the ground state rocksalt MnO, (b) shows strong magnetostructural coupling, and (c) has a piezoelectric response that is as large as that of ZnO. These predictions augur well for the creation of magnetic piezoelectric semiconductors based on Mn-doped ZnO.

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