A first principles study of wurtzite-structure MnO

Details A first principles study of wurtzite-structure MnO A first principles study of wurtzite-structure MnO

2003-11-24

arxiv.org/abs/cond-mat/0311529v1

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevB.70.205104

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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