Fe{O(CH_2CO_2)_2}(H_2O)_2(NO_3)电子结构和磁性的第一性原理研究  

First-principles Study of Electronic Structure and Magnetic Properties for [Fe{O(CH_2CO_2)_2}(H_2O)_2(NO_3)]

作　　者：朱占武[1,2] 揭泉林[1] 

机构地区：[1]武汉大学物理科学与技术学院,湖北武汉430074 [2]湖北汽车工业学院理学系,湖北十堰442002

出　　处：《湖北汽车工业学院学报》2010年第3期50-54,共5页Journal of Hubei University Of Automotive Technology

基　　金：国家自然科学基金资助项目(10974048);湖北省优秀中青年科技创新团队基金资助项目(T200805)

摘　　要：采用第一性原理计算研究了Fe{O(CH2CO2)2}(H2O)2(NO3)晶体的电子结构及磁性。该计算采用密度泛函理论(DFT)结合投影缀加波(PAW)方法。计算结果表明,化合物Fe{O(CH2CO2)2}(H2O)2(NO3)具有反铁磁基态,这种反铁磁相互作用来自于最近邻的铁离子;每个分子的自旋磁矩是4.99μB,这和实验结果也是相吻合的。The crystal electronic structure and magnetic properties of [Fe{O（CH2CO2）2}（H2O）2（NO3）] by first-principles calculation were investigated.The calculation was based on density-functional theory combined with the projector augmented wave method.The results suggest that the compound [Fe{O（CH2CO2）2}（H2O）2（NO3）] has an antiferromagnetic ground state.The antiferromagnetic interaction between the adjacent Fe ions is found.The calculation reveals that the spin magnetic moment per molecular is 4.99 μB,which is in good agreement with experiment result.

关 键 词：第一性原理 电子结构 反铁磁 轨道杂化 

分 类 号：O482.5[理学—固体物理]