基于第一性原理计算Co基尖晶石MCo_(2)O_(4)(M=Fe,Mn,Cu,Ni)磁性和电性

First Principle Calculations on Magnetic and Electrical Properties of Co-based Spinel MCo_(2)O_(4)(M=Fe, Mn, Cu, Ni)

利用基于密度泛函理论(DFT)的第一性原理对Co基尖晶石氧化物MCo_(2)O_(4)(M=Mn, Fe, Ni, Cu)的电子结构和磁学性质进行了计算,得出Co基尖晶石氧化物的稳定结构,总结了这些化合物呈正尖晶石和反尖晶石分布时的电子结构和磁构型.比较计算CoFe_(2)O_(4)和FeCo_(2)O_(4)发现改变阳离子的分布会影响材料的电学性质,通过研究得出,Co基尖晶石氧化物结构为正尖晶石的材料都具备铁磁性,结构为反尖晶石的材料都具备亚铁磁性.

In this paper, based on the first principle(ab initio spin-density-functional calculations),we have calculated the electronic and magnetic structures of Co-based spinel oxides MCo_(2)O_(4)(M=Mn, Fe, Ni or Cu).The preferential structure was determined from the calculated final energy.Meanwhile, the magnetic properties and electrical properties of CoFe_(2)O_(4) and FeCo_(2)O_(4) are compared.By comparison, it is found that the distribution of cations can affect the electrical properties of the materials.The Co-based spinel oxides with normal spinel structure are ferromagnetic, while these with inverse spinel structure show ferrimagnetic.