Tuning the magnetic and electronic properties of strontium titanate by carbon doping

The magnetic and electronic properties of strontium titanate with different carbon dopant configurations are explored using first-principles calculations a generalized gradient approximation (GGA) the GGA+U approach. Our results show that structural stability, C-doped SrTiCO3 strongly depend on distance between dopants. In both GGA calculations, doping structure is mostly stable nonmagnetic feature when dopants nearest neighbors, which can be ascribed to formation C-C dimer pair accompanied by stronger weaker C-Ti hybridizations as becomes smaller. As increases, changes from an n-type metal ferromagnetic/antiferromagnetic half-metal antiferromagnetic/ferromagnetic semiconductor in while it ferromagnetic antiferromagnetic method. work demonstrates possibility tailoring SrTiO3, might provide some guidance extend applications or optoelectronic material.