【摘要】 采用基于第一性原理的线性缀加平面波(FP-LAPW)方法,应用广义梯度近似来处理相关能,研究了Co、Mn掺杂SnO2超晶格的电子态密度、能带结构和光学性质。研究结果表明,Co、Mn掺杂使材料表现出金属性。共掺杂Co、Mn的3d电子和O的2p电子产生了强烈的杂化作用,杂化作用使Co和Mn原子的磁矩<3.0μB。单掺杂Co时没有杂化作用,导致每个Co原子产生的磁矩为1.56μB。两种掺杂都在低能量区1.0 eV处形成新的介电峰,Co、Mn共掺杂与Co掺杂相比在1.5 eV处形成介电峰,吸收系数和反射系数也发生了相应的变化。更多还原

【Abstract】 Based on the full-potential linearized augmented plane-wave method(FP-LAPW) of the first-principles and use generalized gradient approximation(GGA) for engaging in correlation energy,we investigate the density of state(DOS),band structure,optical properties of Co Mn-codoped SnO2 Superlattice.The calculation results implied that the dopant Co and Mn make the material present metallicity,in the case of codoping between the 3d electrons of Co and Mn and the 2p electrons of O come about intensively hybridization,which lead to the magnetic moment of Co and Mn atom less than 3.0μB.While Co doped situation don’t have hybridization effect,every Co atom generate the 1.56μ Bmagnetic moment.Both the two kinds doping form new dielectric peak at 1.0 eV in the low energy region.Compared with Co-codoped the dielectric peak at 1.5eV come into being on condition Co Mn-codoped,absorption coefficient and the reflection coefficient also have the corresponding changes.更多还原