CAJ | 학술논문

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3 d 电子和 O 的2 p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.
채용기우제일성원리적선성철가평면파(FP-LAPW)방법,응용엄의제도근사래처리상관능,연구료Co、Mn참잡 SnO2초정격적전자태밀도、능대결구화광학성질.연구결과표명,Co、Mn 참잡사재료표현출금속성.공참잡 Co、Mn 적3 d 전자화 O 적2 p전자산생료강렬적잡화작용,잡화작용사Co화Mn원자적자구＜3．0μB .단참잡 Co 시몰유잡화작용,도치매개Co원자산생적자구위1．56μB.량충참잡도재저능량구1．0 eV 처형성신적개전봉,Co、Mn 공참잡여Co참잡상비재1．5 eV 처형성개전봉,흡수계수화반사계수야발생료상응적변화.
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.