Abstract:
A search for the room-temperature ferromagnetism in diluted magnetic semiconductors or insulators is one of the most intensively studied topics nowadays. The physics based on the interplay of electronic charge and spin in an appropriate material opens a new field of electronics known as "spintronics". Oxides TiO₂ and ZrO₂ are both wide-band insulators with high dielectric constant. The possibility of making them ferromagnetic could widen their possible application in the field of spintronics.
We use the first-principle method based on the density functional theory to study the electronic structure and magnetic ground state of such systems. The substitution of cation creates magnetic moments localized on neighboring oxygen atoms. This is associated with the development of an impurity band in the vicinity of Fermi level. Nevertheless, our preliminary calculations of formation energies for creation of a cation vacancy as well as for substitution of cation by an alkali metal atom indicate difficulties in preparation of these systems.