Half metallic antiferromagnetic behavior in doped TiO2 rutile with double impurities (Os, Mo) from ab initio calculations

• Published in: Thin solid films 2014-11, Vol.570, p.45-48
• Main Authors: Fakhim Lamrani, A., Ouchri, M., Belaiche, M., El Kenz, A., Loulidi, M., Benyoussef, A.
• Format: Article
• Language: English
• Subjects: Antiferromagnetism; Augmented spherical wave method; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Cross-disciplinary physics: materials science; rheology; Diluted magnetic semiconductor; Electron states; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures; Electronic transport phenomena in thin films and low-dimensional structures; Electronics; Exact sciences and technology; Ferromagnetism; Half-metallic antiferromagnetic; Impurities; Magnetization; Materials science; Mathematical analysis; Methods of electronic structure calculations; Other semiconductors; Physics; Rutile; Semiconductors; Specific materials; Surface and interface electron states; Surface states, band structure, electron density of states; Titanium dioxide
• ISSN: 0040-6090; 1879-2731
• DOI: 10.1016/j.tsf.2014.09.005

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. •TiO2 codoped with Os and Mo exhibits half-metallic diluted antiferromagnetic behavior.•TiO2 doped with Mo exhibits half-metallic diluted ferromagnetic behavior.•TiO2 doped with Os exhibits half-metallic diluted ferromagnetic behavior.