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

使用具有通用梯度近似（GGA）和GGA + U方法的第一性原理计算，探索了具有不同碳掺杂剂构型的钛酸锶的磁性和电子性质。我们的结果表明，C掺杂SrTiCO ₃的结构稳定性，电子性能和磁性能强烈取决于碳掺杂剂之间的距离。在GGA和GGA + U计算中，当碳掺杂剂最接近时，掺杂结构大多具有非磁性特征，这可以归因于CC二聚体对的形成，同时伴随有较强的CC和较弱的C-Ti杂化。 CC距离变小。随着CC距离的增加，掺C的SrTiCO ₃在GGA计算中，从n型非磁性金属变为铁磁/反铁磁半金属，再变为反铁磁/铁磁半导体，而使用GGA + U方法从非磁性半导体变为铁磁半金属，再变为反铁磁半导体。我们的工作证明了调整C掺杂SrTiO ₃的磁性和电子性能的可能性，这可能为扩展钛酸锶作为磁性或光电材料的应用提供一些指导。