【摘要】 采用基于密度泛函理论的第一性原理平面波超软赝势法,计算了尖晶石型Zn1-xMnxFe2O4(x=0,0.5,1)铁氧体的电子结构和磁性,计算结果表明:ZnFe2O4铁氧体为绝缘体,MnFe2O4和Zn0.5Mn0.5Fe2O4铁氧体为半金属,ZnFe2O4铁氧体的能隙为0.89eV,小于实验值。此外,计算研究了Zn1-xMnxFe2O4(x=0,0.5,1)铁氧体中Zn的含量对其磁性的影响。结果表明,随着Zn含量的增加Zn1-xMnxFe2O4(x=0,0.5,1)铁氧体的磁矩先增大后减小,这与实验结果一致。更多还原

【Abstract】 The electronic density of states and magnetic properties of Zn1-xMnxFe2O4 (x = 0,0.5,1) spinel ferrites have been studied by first-principles plane-wave pseudo-potential method based on the density functional theory. It is demonstrated that the ZnFe2O4 ferrite is an insulator,while the MnFe2O4 ferrite and Zn0.5Mn0.5Fe2O4 ferrite are both half-metallic,the calculated band gap of ZnFe2O4 ferrite is 0.89 eV,smaller than the experimental value. In addition,the effect of Zn content on magnetic properties of Zn1-xMnxFe2O4 (x = 0,0.5,1) ferrites has been investigated. The result shows that the magnetic moment of Zn1-xMnxFe2O4 (x = 0,0.5,1) ferrite increases first and then decreases with the increase of Zn content,which is very consistent with the experimental results.更多还原