The magnetic ordering transition of Li(ZnFe)As regulated via electron carriers

First-principles calculations based on the density functional theory (DFT) were performed to study the electronic structure and magnetic coupling mechanism of Li(ZnFe)As with different concentrations of electron carriers. The electron carrier was introduced by the treatment of Se nonequivalent substitution for As. The results manifested that Fe atoms were apt to short-range antiferromagnetic coupling for the Fe-3d electrons superexchange interactions. When an extra electron carrier was introduced, the antiferromagnetic stability of the co-doped system was weakened. In the case of two additional electron carriers, the magnetic ordering of the co-doped system changed from antiferromagnetic state to ferromagnetic state, which benefited from the electron carrier-mediated p-d exchange mechanism. The values of energy difference were slightly larger than zero and exhibited plateau behavior despite the variation of Fe doping distance, indicating that electron carriers promoted the co-doped system weak and long-range ferromagnetic stability.