Electronic and magnetic properties of a new diluted magnetic semiconductor Li(Zn,TM)As (TM:V, Cr, Mn, Fe, Co and Ni)

• Published in: Chemical physics letters 2016-07, Vol.657, p.39-43
• Main Authors: Tao, H.L., Lin, L., Zhang, Z.H., He, M., Song, B.
• Format: Article
• Language: English
• Subjects: Diluted magnetic semiconductors; Electronic structure; First-principle; Magnetism mechanism
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2016.05.053

[Display omitted] •The formation energies of TM/Li-codoped LiZnAs require a much lower energy than that of TM-codoped LiZnAs.•V, Mn, Fe and Co-doped LiZnAs preferred anti-ferromagnetic states.•V/Li, Cr/Li, Mn/Li, Fe/Li and Co/Li-codoped LiZnAs preferred ferromagnetic couplings.•The through-bond spin polarization mechanism was proposed as the origin of ferromagnetic. First-principles calculations were performed to study electronic structures and magnetic properties of transition metal (TM) doped LiZnAs system. V, Mn, Fe and Co doped LiZnAs preferred anti-ferromagnetic states while no magnetisms were found for Cr and Ni-doped LiZnAs system. In contrast, V/Li, Cr/Li, Mn/Li, Fe/Li and Co/Li codoped LiZnAs preferred ferromagnetic couplings between the TM atoms other than the anti-ferromagnetic states. Thus off-stoichiometry of Li is very essential for the preparation of ferromagnetic LiZnAs materials. For Ni/Li-codoped LiZnAs, anti-ferromagnetic is more stable, which is resulted from the through-bond spin polarization mechanism.