CAJ | 학술논문

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SnO 2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0~1．8 eV 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1．8~7．0 eV处所形成峰的峰值随着n 的增大而增加,在7．0~17．0 eV处所形成的峰的峰值随着n 的增大而减小.
기우밀도범함이론적제일성원리,채용전세선성철가평면파방법(FPLAPW)화엄의제도근사(GGA)래처리상관능,계산료n 층과도금속 Cr 참잡SnO 2초정격적전자태밀도、능대결구화광학성질(n＝1,2,3).결과표명,참잡사재료균표현출료반금속성,병차도전성화자구수착n 적증대이증강.참잡후재료자구주요래원우 Cr3d 태,Cr 적가입사 O 적태밀도산생료자선겁화현상.재0~1．8 eV 처참잡소형성적제일흡수봉적위치수착n 적증가이향고능방향추이,재1．8~7．0 eV처소형성봉적봉치수착n 적증대이증가,재7．0~17．0 eV처소형성적봉적봉치수착n 적증대이감소.
The density of state (DOS),band structure,optical coefficient of n-layers transition metal Cr doped SnO 2 superlattice 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 han-dling correlation energy.The result show that doped SnO 2 are half-metallic.The magnetic moment and electro-conductivity 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 0-1.8 eV,the position of first absorption peak will move to higher energy region with the increase of n .In 1.8-7.0 eV,the magnitude of the peak was augmented with the increase of n .In 7.0-17 eV,the magnitude of the peak was reductive with the in-crease of n .