2 4 N ov 2 00 3 A first - principles study of wurtzite - structure MnO
نویسنده
چکیده
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 magneto-structural coupling and c) has a piezoelectric response that is larger than that of ZnO. These predictions augur well for the creation of ferromagnetic piezoelectric semiconductors based on Mn-doped ZnO.
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