Abstract :
First-principles calculations based on the tight-binding linear muffin-tin orbital (TB-LMTO) method were performed to investigate the occurrence of spin polarization in the alkali metal oxides (M2O) [M: Li, Na, K, Rb] in antifluorite (anti- CaF2-type) structure with non-magnetic (N, P, As, Sb and Bi) dopants. The calculations reveal that non-magnetic substitutional doping at anion site can induce stable half-metallic ferromagnetic ground state in I2–VI compounds. Total energy calculations show that the antifluorite ferromagnetic state is energetically more stable than the antifluorite non-magnetic state at equilibrium volume. Ground state properties such as equilibrium lattice constant and bulk modulus were calculated. The calculated magnetic moment is found to be 1.00 μB per dopant atom. The magnetic moment is mainly contributed by p orbitals of dopant atom.
