【摘要】 基于密度泛函理论的第一性原理,采用全势线性缀加平面波方法 (FPLAPW)和广义梯度近似(GGA)来处理相关能,计算了n层过渡金属Cr掺杂SnO2超晶格的电子态密度、能带结构和光学性质(n=1,2,3)。结果表明,掺杂使材料均表现出了半金属性,并且导电性和磁矩随着n的增大而增强。掺杂后材料磁矩主要来源于Cr3d态,Cr的加入使O的态密度产生了自旋极化现象。在0~1.8eV处掺杂所形成的第一吸收峰的位置随着n的增加而向高能方向推移,在1.8~7.0eV处所形成峰的峰值随着n的增大而增加,在7.0~17.0eV处所形成的峰的峰值随着n的增大而减小。更多还原

【Abstract】 The density of state(DOS),band structure,optical coefficient of n-layers transition metal Cr doped SnO2superlattice were calculated using first-principles of density functional theory and full potential linearized augmented plane wave method(n=1,2,3).Generalized gradient approximations(GGA)were used for handling correlation energy.The result show that doped SnO2are half-metallic.The magnetic moment and electroconductivity will be enhanced with the increase of n.The magnetic moment was contributed mainly by Cr3d states.The doping-Cr makes the DOS of oxygen producing spin polarization.In 0-1.8eV,the position of first absorption peak will move to higher energy region with the increase of n.In 1.8-7.0eV,the magnitude of the peak was augmented with the increase of n.In 7.0-17eV,the magnitude of the peak was reductive with the increase of n.更多还原