Half-metallic ferromagnetism in (C, Si, Ge, Sn and Pb)-doped I2–VI compounds: An ab initio study

First-principles calculations were performed to investigate the stability, electronic structure and magnetism in Group IV elements-doped alkali-metal oxides (M2O) [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 I2–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 μB per dopant atom.

Research highlights► Group IV elements (C, Si, Ge, Sn and Pb)-doped alkali-metal oxides. ► Electronic band structure calculations—TB-LMTO method. ► Lattice constant, bond lengths, bulk modulus and spin-polarization energy. ► Total magnetic moment is 2.00 μB per unit cell. ► Non-magnetic dopants can induce stable half-metallic ferromagnetic.