Abstract
Electronic and magnetic calculations were based on density functional theory within the generalized gradient approximation for II–VI compound semiconductor TiO2 doped with single impurity Os and Mo; these compounds are half-metallic ferromagnets in their ground state with a total magnetic moment of 2μB for both systems. Then, doping TiO2 with double impurities (Os, Mo) was performed. As a result, Ti1−2xOsxMoxO2 with x=0.065 is a half-metallic antiferromagnet with 100% spin polarization of the conduction electrons crossing the Fermi level, without showing a net magnetization. Moreover, the Ti14OsMoO32 compound is stable energetically than Ti1−xMoxO2 and Ti1−xOsxO2. The antiferromagnetic interaction in the Ti1−2xOsxMoxO2 system is attributed to the double exchange mechanism, and the latter could also be the origin of their half-metallic behavior.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: 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.