尖晶石型锰锌铁氧体的电子结构和磁性的计算与实验研究(英文)  

CALCULATION AND EXPERIMENTAL RESEARCH OF ELECTRONIC STRUCTURE AND MAGNETIC PROPERTIES OF Mn-Zn SPINEL-FERRITE

作　　者：马琳琳[1] 姜久兴[1,2] 谭昌龙[1] 王振华[1] 李松华[1] 

机构地区：[1]哈尔滨理工大学应用科学学院,哈尔滨150080 [2]哈尔滨工业大学复合材料研究所,哈尔滨150001

出　　处：《硅酸盐学报》2010年第8期1577-1581,共5页Journal of The Chinese Ceramic Society

基　　金：黑龙江省教育厅科学研究基金(11511049);黑龙江省博士后经费(LBH–Z05125)资助项目

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。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.

关 键 词：尖晶石型铁氧体 电子结构 磁性 

分 类 号：TQ170.1[化学工程—硅酸盐工业]