Half-metallic ferromagnetism in nitrogen - doped ionic insulator (Li2O): a DFT study

The tight binding linear muffin-tin orbital (TB-LMTO) method, is used to study the electronic structure and magnetism in nitrogen - doped Li2O (antifluorite - CaF2 structure). Total energy calculations show that the antifluorite ferromagnetic state is 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 calculations reveal that non-magnetic impurities can induce stable half-metallic ferromagnetic ground state in Li2O. The magnetic moment of nitrogen doped Li2O can be tuned over a range between 1.00 μB and 3.00 μB by changing the concentration of nitrogen from 25% to 75%. (author)