Abstract :
First-principles density-functional theory calculations were performed to study the origination of magnetism in n-type Li(Zn,Mn)As system. The formation energies of n-type defects are negative and the system becomes spin polarized when Li-interstitial is introduced. The energy difference between ferromagnetic and antiferromagnetic coupling of Mn atoms indicate that ferromagnetism is the preferred ground state. The atomic magnetic moments mainly come from Mn, Li and As atoms. The Mn-3d states are observed to hybridize strongly with the As-4p and Li-2s states around Fermi level. Based on the calculations, sp–d hybridization mechanism is suggested to be responsible for the ferromagnetic coupling of n-type Li(Zn,Mn)As.
