CAJ | 학술논문

采用基于密度泛函原理的全势线性缀加平面波方法(FLAPW),计算了超晶格Fen/Crn(n=1,3,5)的电子结构和磁性,结果表明铁磁耦合状态是基态,铁层的磁矩由于铬层的加入而有一些变化,铁层的磁矩随着n的增大而逐渐增强.铬层的磁矩的方向是正负相间变化的,相邻的铁层和铬层之间是反铁磁性耦合的,铁原子的d轨道和铬原子的d轨道在费米能附近有中等程度的杂化.
채용기우밀도범함원리적전세선성철가평면파방법(FLAPW),계산료초정격Fen/Crn(n=1,3,5)적전자결구화자성,결과표명철자우합상태시기태,철층적자구유우락층적가입이유일사변화,철층적자구수착n적증대이축점증강.락층적자구적방향시정부상간변화적,상린적철층화락층지간시반철자성우합적,철원자적d궤도화락원자적d궤도재비미능부근유중등정도적잡화.
Electronic structure and magnetism of Fen/Crn superlattices (SL) with various layer thickness (n=1,3,5) are studied using a full-potential linearized augmented plan-wave(FLAPW) method within a density functional formalism. It is shown that ferromagnetic state is a preferable phase in the ground state and the intrinsic spin density wave length is about 2 monolayers (ML). The magnetic moment of Felayer is slightly modified by an intervening Cr layer, and becomes stronger with the increase of n. The direction of Cr magnetic moment alternates layer by layer. An antiferromagnefic coupling between interfaeial Fe and Crlayers is observed. There is a moderate hybridization between d-states of Fe and Cratoms near Fermi energy.