Enhanced stability and ferromagnetic property in transition metals co-doped rutile TiO2. (November 2020)

• Record Type: Journal Article
• Authors: Roy, Sujata; Luitel, Homnath; Sanyal, Dirtha
• Is Part Of: Journal of physics and chemistry of solids. Volume 146(2020)
• Publication Date: 2020-11
• Subjects: Ferromagnetic semiconductor -- Density functional theory -- Substitutional defects; Solids -- Periodicals; Solides -- Périodiques; Solids; Periodicals; 530.41
• DOI: 10.1016/j.jpcs.2020.109582
• Languages: English
• ISSNs: 0022-3697

Abstract

Abstract: Stability and magnetic property analysis have been done for 3d transition metal doped rutile TiO2 using density functional theory. Applying spin polarized density of states calculation and spin-spin interaction study wherever possible, it has been seen that among all the 3d transition metal dopants only Fe doping can induce ferromagnetism in the TiO2 system. Anti-ferromagnetic spin ordering has been seen for Mn and Cu doped rutile TiO2 . Though Mo is not a 3d transition metal but is from the next series and shows favorable ferromagnetic spin ordering. For the purpose of increasing the ferromagnetic ordering in the systems, co-doping studies have been performed for Cu–Mn, Cu–Fe and Fe–Mo co-doped systems. For the above three co-doped systems, it has been seen that even those elements whose solo-doping shows anti-ferromagnetic ordering (Mn, Cu) can generate long range cooperative type ferromagnetic ordering after co-doping. So co-doping can be used as an interesting and useful tool to increase ferromagnetic ordering of diluted magnetic semiconductor oxide systems. Highlights: DFT predicts ferromagnetic ordering in 3d-transition metals co-doped TiO2 systems. Mn or Cu doped at Ti-site in TiO2 favours anti-ferromagnetic ordering. Mn and Cu co-doped TiO2 system prefers ferromagnetism ordering. The stability of co-doped system is more as compared to solo doped systems.