Ca-Co(Zn)共掺杂对M型锶铁氧体性能影响的第一性原理计算研究  

First-principles study of effects of Ca-Co(Zn)co-doping on properties of M-type strontium ferrite

作　　者：李昕语 侯育花[1] 陈璇 黄有林[1] 李伟 陶小马[2] LI Xinyu;HOU Yuhua;CHEN Xuan;HUANG Youlin;LI Wei;TAO Xiaoma(School of Materials Science and Engineering,Nanchang Hangkong University,Nanchang 330063,China;School of Physical Science and Technology,Guangxi University,Nanning 530004,China)

机构地区：[1]南昌航空大学材料科学与工程学院,南昌330063 [2]广西大学物理科学与工程技术学院,南宁530004

出　　处：《物理学报》2025年第6期232-242,共11页Acta Physica Sinica

基　　金：南昌航空大学研究生创新基金(批准号:YC2023-002)资助的课题.

摘　　要：六角晶系磁铅石型(M型)锶铁氧体因其独特的磁性、介电性能和热稳定性,在永磁材料领域备受关注.但相比于稀土永磁Nd_(2)Fe_(14)B材料来说,M型锶铁氧体(SrFe_(12)O_(19))永磁材料的综合磁性能较低,这极大地限制了其使用范围.本文基于密度泛函理论的第一性原理计算方法,结合广义梯度近似(GGA+U),系统研究了Ca-Co(Zn)共掺杂对M型锶铁氧体的电子结构、力学性能、导电性和磁性能的影响.计算结果表明,Ca-Co(Zn)共掺杂SrFe_(12)O_(19)铁氧体均具有良好的结构稳定性和力学性能.Ca-Zn共掺杂可以使体系导电性增强,这是因为二价Zn离子取代了^(4)f_(1)晶位的三价Fe离子.同时,Ca-Co(Zn)共掺杂使体系的总磁矩增大,磁晶各向异性能下降,但相比于Co和Zn单掺杂体系,磁晶各向异性能有所改善.这表明,Ca-Co(Zn)共掺杂能够有效地提高M型锶铁氧体的磁性能,并具备节约成本和环保的优点.M-type strontium ferrite has attracted widespread attention in the field of permanent magnet materials due to its unique magnetic properties,dielectric performance,and thermal stability.However,compared with rareearth permanent magnets such as Nd_(2)Fe_(14)B,strontium ferrite(SrFe_(12)O_(19))permanent magnets possess relatively low comprehensive magnetic properties,which limits their application range.The effects of Ca-Co(Zn)doping on the electronic structure,mechanical properties,and magnetic properties of M-type strontium ferrite are systematically investigated by first-principles plane-wave pseudopotential method based on density functional theory(DFT),combined with the generalized gradient approximation(GGA+U)in this work.The calculation results indicate that the Ca-Co(Zn)co-doped M-type strontium ferrite systems exhibit good structural stability and mechanical properties.In the Ca-Zn co-doped structures,the conductivity of the system is enhanced because of the substitution of divalent Zn ionsfortrivalent Fe ions at the ^(4)f_(1) site.The Ca-Co(Zn)co-doping increases the total magnetic moment of the system,while the magnetocrystalline anisotropy energy decreases.However,compared with the single Co doped system and single Zn doped system,the Co-Zn co-doped system has the magnetocrystalline anisotropy energy improved,indicating that Ca-Co(Zn)co-doping can effectively enhance the magnetic properties of strontium ferrite.In this work,the mechanisms of the effects of Ca-Co and Ca-Zn co-doping on the magnetocrystalline anisotropy energy of strontium ferrite are also analyzed.The results indicate that the decrease of magnetocrystalline anisotropy energy in the Ca-Co co-doped system is mainly due to the effects of d_(xy) and d_(x^(2)-y^(2)) orbital electrons of Co3+ion and d_(xy) and d_(x^(2)-y^(2)) orbital electrons of Fe ions at the 2b site.In the Ca-Zn co-doped system,the reduction is mainly influenced by Fe-3d orbitals at the ^(4)f_(1) site,while the d_(xy) and d_(x^(2)-y^(2)) orbital electrons of the 2b site enh

关 键 词：M型锶铁氧体 第一性原理计算 掺杂 磁性能 

分 类 号：TM277[一般工业技术—材料科学与工程] O469[电气工程—电工理论与新技术]