Co、Mn共掺杂SnO_2超晶格的电子结构和光学性质  

Electronic structures and optical properties analysis on Co Mn-codoped SnO_2 superlattice

作　　者：王喆[1] 黄宝君[1] 王培吉[1] 

机构地区：[1]济南大学物理学院,济南250022

出　　处：《功能材料》2014年第24期24025-24029,共5页Journal of Functional Materials

基　　金：国家自然科学基金资助项目(61172028);山东省自然科学基金资助项目(ZR2010EL017)

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。Based on the full-potential linearized augmented plane-wave method (FP-LAPW)of the first-princi-ples 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 be-tween 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 .5 6μB magnetic 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 .5 eV come into being on condition Co Mn-codoped,absorption coefficient and the reflection coefficient also have the corresponding changes.

关 键 词：超晶格 SNO2 电子结构 光学性质 

分 类 号：TG580[金属学及工艺—金属切削加工及机床]