A first-principles study of Wurtzite-structure MnO

Gopal, Priya ; Spaldin, Nicola A. ; Waghmare, Umesh V. (2004) A first-principles study of Wurtzite-structure MnO Physical Review B: Condensed Matter and Materials Physics, 70 (20). 205104_1-205104_8. ISSN 1098-0121

PDF - Author Version

Official URL: http://prb.aps.org/abstract/PRB/v70/i20/e205104

Related URL: http://dx.doi.org/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 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.

Item Type:Article
Source:Copyright of this article belongs to The American Physical Society.
ID Code:59413
Deposited On:06 Sep 2011 05:28
Last Modified:18 May 2016 09:59

Repository Staff Only: item control page