First-principles study of wurtzite-structure MnO

2003/11/24 by Priya Gopal, Nicola A. Spaldin, Nicola Spaldin +2
Materials Science · Physics and Astronomy · #Magnetic and transport properties of perovskites and related materials #Multiferroics and related materials #ZnO doping and properties #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.70.205104

arxiv created 2003/11/24 · openalex publication_date 2004/11/04 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

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 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.

Citations

• Ferromagnetism above room temperature in bulk and transparent thin films of Mn-doped ZnO
• From ultrasoft pseudopotentials to the projector augmented-wave method
• Laser ablation of Co:ZnO films deposited from Zn and Co metal targets on (0001) Al2O3 substrates
• Magnetic Stress as a Driving Force of Structural Distortions: The Case of CrN
• Structural and magnetic properties of transition metal substituted ZnO
• Self-interaction correction to density-functional approximations for many-electron systems
• Ab initiomolecular dynamics for liquid metals
• Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
• Berry-phase theory of proper piezoelectric response
• Self-Consistent Equations Including Exchange and Correlation Effects