CAJ | 학술논문

利用基于密度泛函理论的第一性原理对层状铁磷族化合物CuFeSb的晶体结构、电子结构和磁性进行了研究.计算结果表明:不同于其他的铁基超导体,CuFeSb呈现金属性铁磁序.通过对Fe原子的d轨道进行深入分析,发现其d轨道的局域性相对减弱,巡游性增强.并发现其平面内Fe原子的相互作用较强,其金属性铁磁序与平面内Fe原子的相互作用增强有关.
이용기우밀도범함이론적제일성원리대층상철린족화합물CuFeSb적정체결구、전자결구화자성진행료연구.계산결과표명:불동우기타적철기초도체,CuFeSb정현금속성철자서.통과대Fe원자적d궤도진행심입분석,발현기d궤도적국역성상대감약,순유성증강.병발현기평면내Fe원자적상호작용교강,기금속성철자서여평면내Fe원자적상호작용증강유관.
The crystal structure, electronic structure and magnetic properties of CuFeSb have been studied in de?tail by means of first-principle calculations. In contrast with the metallic antiferromagnetic (AFM) or supercon?ducting state of iron pnictides and chalcogenides under current studies, CuFeSb exhibits a metallic, ferromagnet?ic (FM) state. By analyzing the d orbits of Fe, the authors of this paper find that its localization relatively de?creases. The interactions among planar Fe atoms are stronger and it is related with the metallic, ferromagnetic state of CuFeSb.