Abstract
We performed first-principles calculations for two Mn -doped structures in which Mn atoms substitute Ti atoms to determine whether (i) it is more conducive to Mn ion doping and (ii) ferromagnetism can occur in F adsorption anatase TiO 2 surfaces. Ferromagnetic (FM) coupling is more stable than antiferromagnetic (AFM) coupling for all doping configurations as the adsorption of F atoms on the surface significantly lowers the formation energy of the TiO 2: Mn system. The magnetic moments of the Mn ions are reduced, whereas those of O atoms on the surface are increased. The magnetic moment of the O atoms is mainly derived from the spin polarization p x and p y orbitals. F adsorption promotes doping of Mn atoms and to a certain extent improves the stability of the structure, magnetism and metallicity.
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.
