论文标题
通过碳掺杂来调整钛酸锶的磁性和电子特性
Tuning the Magnetic and Electronic Properties of Strontium Titanate by Carbon Doping
论文作者
论文摘要
使用具有广义梯度近似（GGA）和GGA+U方法的第一原理计算，探索了具有不同碳掺杂剂构型的钛酸盐的磁性和电子特性。我们的结果表明，C掺杂SRTIO3的结构稳定性，电子性能和磁性在很大程度上取决于碳掺杂剂之间的距离。在GGA和GGA+U计算中，当碳掺杂剂是最近的邻居时，掺杂结构大多具有非磁性特征，这可以归因于C-C二聚体对的形成，伴随着更强的C-C，并且随着C-C距离的较小，较强的C-TI杂交。 As the C-C distance increases, C-doped SrTiO3 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使用GGA+U方法的半导体。我们的工作证明了定制C掺杂SRTIO3的磁性和电子性能的可能性，这可能提供一些指导，以扩展钛酸腹酯作为磁性或光电子材料的应用。
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 SrTiO3 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 SrTiO3 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.
