应变对钴铁氧体电子结构和磁性能影响的第一性原理研究  

Influences of strain on electronic structure and magnetic properties of CoFe_2O_4 from first-principles study

作　　者：黄有林[1,2] 侯育花[1,2] 赵宇军[3] 刘仲武[2] 曾德长[2] 马胜灿[1] 

机构地区：[1]南昌航空大学材料科学与工程学院,南昌330063 [2]华南理工大学材料科学与工程学院,广州510641 [3]华南理工大学理学院,广州510641

出　　处：《物理学报》2013年第16期379-384,共6页Acta Physica Sinica

基　　金：南昌航空大学博士启动基金(批准号:EA201101314;EA20121427)资助的课题~~

摘　　要：尖晶石型钴铁氧体(CoFe2O4)因具有良好的电磁性质,广泛应用于计算机技术、航空航天及医学生物等领域.特别是钴铁氧体薄膜在磁电复合材料中具有良好的应用前景.本文基于密度泛函理论的第一性原理平面波赝势法,结合广义梯度近似,通过采用更接近于实验上外延生长的二维应变模型,研究了钴铁氧体薄膜的结构稳定性、电子结构和磁性能.结果表明:在二维应变作用下,反尖晶石结构的钴铁氧体比正尖晶石结构的稳定,但是与平衡基态相比,两者能量差减小,这表明在应变作用下,八面体晶格中的Co2+离子与四面体晶格中的Fe3+离子更容易进行位置交换,形成混合型结构的钴铁氧体;同时随着应变的增大,钴铁氧体的能带带隙减小,晶格中的原子磁矩发生变化,但总磁矩变化不明显.Spinel ferrites, such as CoFe2O4, can be used in various fields such as computer technology, aerospace, and medical biotechnology due to their good electromagnetic properties. Although, CoFe2O4 thin films have good application prospects in the magnetoelectric composites, the effects of strain on the electronic structure and magnetic properties of cobalt ferrite film have not been reported. Through the use of two-dimensional strain model closer to the epitaxial growth experiments, the films of Cobalt ferrite are simulated on various substrates with a realistic biaxial strain model by first-principles plane-wave pseudopotential method based on density functional theory, and combined with the generalized gradient approximation in the paper. And the structural stabilities, electronic structures and magnetic properties of CoFe2O4 films are studied. The results show that the inverse spinel is still energetically favored under strain, but the energy difference decreases, thus Fe3＋ions in the tetrahedral sites and Co2＋ ions in the octahedral sites are easier to exchange their positions. As the strain increases, the band gap of cobalt ferrite becomes narrower, and the magnetic moment of atom in the lattice changes, while the net magnetic moment changes little.

关 键 词：尖晶石型钴铁氧体 第一性原理 电子结构 磁性能 

分 类 号：TM277[一般工业技术—材料科学与工程]