Half-metallic ferromagnetism in (C, Si, Ge, Sn and Pb)-doped I 2–VI compounds: An ab initio study

Abstract

First-principles calculations were performed to investigate the stability, electronic structure and magnetism in Group IV elements-doped alkali-metal oxides (M 2O) [M: Li, Na, K, Rb] in antifluorite structure using the linear muffin-tin orbital method in its tight-binding representation (TB-LMTO). The calculations reveal that non-magnetic dopants can induce stable half-metallic ferromagnetic ground state in I 2–VI compounds. Total energy calculations show that the ferromagnetic state is energetically more stable than the non-magnetic state at equilibrium volume. Ground state properties such as equilibrium lattice constant and bulk modulus were calculated. The magnetic moment is found to be 2.00 μ B per dopant atom.