Magnetic exchange mechanism in 3d transition-metal-doped LiZnAs

• Published in: Chemical physics letters Vol. 763; p. 138212
• Main Authors: Wang, M.F., Tao, H.L., Cui, Y., Liu, S.M., He, M., Song, B., Jian, J.K., Zhang, Z.H.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 16.01.2021
• Subjects: Electronic structure; Exchange mechanism; First-principles calculations; LiZnAs; Magnetic properties; First-principles calculations; LiZnAs; Electronic structure; Exchange mechanism; Magnetic properties
• ISSN: 0009-2614
• DOI: 10.1016/j.cplett.2020.138212

•TM doped LiZnAs were studied by first-principles calculations.•V, Cr, Mn and Fe were the most promising magnetic dopants for LiZnAs.•The effect of TM-3d number on the magnetic ordering was proposed.•The exchange interaction models of TM12+-As3--TM22+ were drawn schematically. First-principles calculations were performed to study the electronic structure and magnetic properties of Li(ZnTM)As (TM = Ti, V, Cr, Mn, Fe, Co, Ni). The results showed that V, Cr, Mn and Fe were the most promising magnetic dopants for LiZnAs based DMSs. The magnetism of the doping systems originated from p-d hybridization. Among all the TM atoms, the maximum atomic magnetic moment provided by Mn was 4.74 μB. The ferromagnetic ground states were achievable in Ti-, V- or Cr-doped LiZnAs, and Li(ZnCr)As had the strongest ferromagnetic stability. Whereas, Mn-, Fe-, Co- or Ni-doped LiZnAs was antiferromagntic stable. To stabilize the ferromagnetism efficiently by the double exchange mechanism, there had to be delocalized anti-bonding states occupied partially. The antiferromagnetic super-exchange dominated when the 3d shells of magnetic impurities were half-filled or more than half-filled.