Theoretical Prediction of Magnetic Properties of Ba(Ti_1-xM_x)O₃ (M=Sc,V,Cr,Mn,Fe,Co,Ni,Cu)

Abstract

We have performed ab-initio total energy calculations for the system of BaTiO 3 doped with 3 d transition metal (from Sc to Cu), within the framework of the local spin-density approximation (LSDA). Total energies corresponding to the nonmagnetic, ferromagnetic, and anti-ferromagnetic configurations of the magnetic ordering were calculated to examine the magnetic stability. The results predict that the Cr-, Mn-, and Fe-doped BaTiO 3 are candidates for ferromagnetic fabrication. Above all, Mn-doped BaTiO 3 is the most promising, although carrier doping is necessary.