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 μ_B. 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.

进行第一性原理计算以研究Li（ZnTM）As（TM = Ti，V，Cr，Mn，Fe，Co，Ni）的电子结构和磁性能。结果表明，对于LiZnAs基DMS，V，Cr，Mn和Fe是最有前途的磁性掺杂剂。掺杂系统的磁性源自钯杂化。在所有的TM原子，用Mn提供的最大原子磁矩为4.74 μ_乙。在掺Ti，V或Cr的LiZnAs中可达到铁磁基态，并且Li（ZnCr）As具有最强的铁磁稳定性。Mn，Fe，Co或Ni掺杂的LiZnAs是反铁磁稳定的。为了通过双交换机制有效地稳定铁磁性，必须存在局部占据的离域反键态。当3d磁性杂质壳半填充或半填充以上时，反铁磁超交换占主导地位。