摘要
采用基于密度泛函理论的第一性原理计算方法研究Co掺杂对单斜LiMnO2结构与性能的影响.结果表明:Co掺杂可缩短阴阳离子间的距离、抑制Jahn-Teller畸变、减小材料的绝缘带隙;掺杂体系中Co3+的电子组态为t62geg0,处于非自旋态,Mn3+的电子组态为t23geg1,处于高自旋态,由于过渡金属原子与氧原子间存在较强的共价相互作用,因此该掺杂体系并非理想的离子晶体.
First-principle calculation based on density functional theory was employed to investigate the effects of Co-doping in monoclinic LiMnO2. It was found that Co-doping shortened the distances between the anions and the cations effectively,suppressed the Jahn-Teller distortion markedly and decreased the insulating band gap greatly,which respectively enhanced the structural stability of monoclinic LiMnO2,increased the intercalation voltage,improved the stability during electrochemical cycles,and increased the electrical conductivity. The calculated results also revealed that the Co ion in the doped system was in non-spin state with an electron configuration of t62ge0g and a valence of ＋3,and the Mn ion was in high-spin state with an electron configuration of t32ge1g and also a valence of ＋3,nevertheless there were strong covalent interactions between the transition-metal ions and the oxygen ions. The doped material is not an ideal ionic crystal.
出处
《吉林大学学报（理学版）》
CAS
CSCD
北大核心
2010年第3期473-477,共5页
Journal of Jilin University:Science Edition
基金
国家自然科学基金(批准号:10904046)
国家重点基础研究发展计划973项目基金(批准号:2009CB220104)
吉林省科技发展计划重大项目基金(批准号:20075007)
作者简介
陈红（1971-），女，汉族，博士研究生，副教授，从事功能材料制备与性质的研究，E-mail：chlht518@yahoo．com．cn．
通讯作者：黄祖飞（1978-），男，汉族，博士，副教授，从事功能材料性质与理论计算的研究，E-mail：huangzf@jlu．edu．cn．
