First-Principles Study of Ti-Doping Effects on Hard Magnetic Properties of RFe11Ti Magnets
Chengyuan Xu,
Lin Wen,
Anjian Pan,
Lizhong Zhao,
Yuansen Liu,
Xuefeng Liao,
Yu Pan,
Xuefeng Zhang
Affiliations
Chengyuan Xu
Institute of Advanced Magnetic Materials, College of Materials and Environmental Engineering, Hangzhou Dianzi University, Hangzhou 310012, China
Lin Wen
Institute of Advanced Magnetic Materials, College of Materials and Environmental Engineering, Hangzhou Dianzi University, Hangzhou 310012, China
Anjian Pan
Institute of Advanced Magnetic Materials, College of Materials and Environmental Engineering, Hangzhou Dianzi University, Hangzhou 310012, China
Lizhong Zhao
Institute of Advanced Magnetic Materials, College of Materials and Environmental Engineering, Hangzhou Dianzi University, Hangzhou 310012, China
Yuansen Liu
Institute of Advanced Magnetic Materials, College of Materials and Environmental Engineering, Hangzhou Dianzi University, Hangzhou 310012, China
Xuefeng Liao
Guangdong Provincial Key Laboratory of Rare Earth Development and Application, Institute of Resources Utilization and Rare Earth Development, Guangdong Academy of Sciences, Guangzhou 510650, China
Yu Pan
Institute of Advanced Magnetic Materials, College of Materials and Environmental Engineering, Hangzhou Dianzi University, Hangzhou 310012, China
Xuefeng Zhang
Institute of Advanced Magnetic Materials, College of Materials and Environmental Engineering, Hangzhou Dianzi University, Hangzhou 310012, China
Due to the rare earth supply shortage, ThMn12-type RFe12-based (R is the rare earth element) magnets with lean rare earth content are gaining more concern. Most ThMn12-type RFe12 structures are thermodynamically metastable and require doping of the stabilizing element Ti. However, the Ti-doping effects on the hard magnetic properties of RFe11Ti have not been thoroughly investigated. Herein, based on density functional theory calculations, we report the Ti-doping effects on the phase stability, intrinsic hard magnetic properties and electronic structures of RFe11Ti (R = La, Ce, Pr, Nd, Sm, Y, Zr). Our results indicate that Ti-doping not only increases their phase stability, but also enhances the magnetic hardness of ground-state RFe12 phases. Particularly, it leads to the transition of CeFe11Ti and PrFe11Ti from easy-plane to easy-axis anisotropy. Charge density distributions demonstrate that Ti-doping breaks the original symmetry of the R-site crystal field, which alters the magnetic anisotropy of RFe11Ti. Projected densities of states reveal that the addition of Ti results in the shift of occupied and unoccupied f-electron energy levels of rare earth elements, affecting their magnetic exchange. This study provides an insight into regulating the hard magnetic properties of RFe12-based magnets by Ti-doping.
