Abstract
Extensive calculations based on density functional theory have been carried out to understand the dependence of magnetic coupling on the concentration and distribution of V dopants in bulk ZnO. We considered three different doping concentration of V, namely 5.6%, 8.3% and 12.5%. At low doping concentration, ferromagnetic, anti-ferromagnetic and ferrimagnetic couplings are energetically nearly degenerate. Consequently, thermal fluctuation in samples may cause diverse magnetic behaviors. However, the ferromagnetic state becomes stable as the concentration of V increases to 12.5%. At low concentrations (5.6% and 8.3%) V atoms substitute Zn atoms uniformly in bulk ZnO, while they tend to cluster when their concentration reaches 12.5%. The present study provides an understanding of the conflicting experimental observations in V-doped bulk ZnO.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
