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_.docxVIP

2010年8月August，2010JOURNALOFTHECHINESECERAMICSOCIETY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马琳琳1，姜久兴1,2，谭昌龙1，王振华1，李松华1(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)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。关键词：尖晶石型铁氧体；电子结构；磁性中图分类号：TQ170.1文献标志码：A文章编号：0454–5648(2010)08–1577–05CALCULATIONANDEXPERIMENTALRESEARCHOFELECTRONICSTRUCTUREANDMAGNETICPROPERTIESOFMn-ZnSPINEL-FERRITEMALinlin1，JIANGJiuxing1,2，TANChanglong1，WANGZhenghua1，LISonghua1(1.AppliedSciencesCollege,HarbinUniversityofScienceandTechnology,Harbin150080;2.CenterforCompositeMaterials,HarbinInstituteofTechnology,Harbin150001,China)Abstract:TheelectronicdensityofstatesandmagneticpropertiesofZn1–xMnxFe2O4(x=0,0.5,1)spinelferriteshavebeenstudiedbyfirst-principlesplane-wavepseudo-potentialmethodbasedonthedensityfunctionaltheory.ItisdemonstratedthattheZnFe2O4ferriteisaninsulator,whiletheMnFe2O4ferriteandZn0.5Mn0.5Fe2O4ferritearebothhalf-metallic,thecalculatedbandgapofZnFe2O4ferriteis0.89eV,smallerthantheexperimentalvalue.Inaddition,theeffectofZncontentonmagneticpropertiesofZn1–xMnxFe2O4(x=0,0.5,1)ferriteshasbeeninvestigated.TheresultshowsthatthemagneticmomentofZn1–xMnxFe2O4(x=0,0.5,1)ferriteincreasesfirstandthendecreaseswiththeincreaseofZncontent,whichisveryconsistentwiththeexperimentalresults.Keywords:spinelferrite;electronicstructure;magneticpropertiesFerritemagneticoxidehasbeenwidelyusedinindustryasimportantfunctionalmaterials.Recently,spinelferritehasbeenextensivelystudied,[1]owingtoitshighdielectricproperties,highresistancerateandparticularlyhigh-fre-quencypermeability.[2–6]Nowadays,moleculemagneticmoment,CurietemperatureandmagneticpropertiesofMnFe2O4,ZnFe2O4spinelferritehavebeeninvestigatedinthetheoreticalstudyofelectronicandmagneticpropertiesofZn1–xMnxFe2O4(x=0,0.5,1)ferriteshasnotbeenre-ported.Itishighly