First-Principles Study of Ti-Doping Effects on Hard Magnetic Properties of RFe11Ti Magnets

Xu, Chengyuan; Wen, Lin; Pan, Anjian; Zhao, Lizhong; Liu, Yuansen; Liao, Xuefeng; Pan, Yu; Zhang, Xuefeng

doi:10.3390/cryst14060507

Open AccessArticle

First-Principles Study of Ti-Doping Effects on Hard Magnetic Properties of RFe11Ti Magnets

by

Chengyuan Xu

¹,

Lin Wen

¹

,

Anjian Pan

¹,

Lizhong Zhao

¹,

Yuansen Liu

¹,

Xuefeng Liao

²

,

Yu Pan

^1,* and

Xuefeng Zhang

^1,*

¹

Institute of Advanced Magnetic Materials, College of Materials and Environmental Engineering, Hangzhou Dianzi University, Hangzhou 310012, China

²

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

^*

Authors to whom correspondence should be addressed.

Crystals 2024, 14(6), 507; https://doi.org/10.3390/cryst14060507

Submission received: 23 April 2024 / Revised: 22 May 2024 / Accepted: 23 May 2024 / Published: 27 May 2024

(This article belongs to the Special Issue The Synthesis and Prospects of Magnetic Materials)

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Abstract

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.

Keywords: ThMn₁₂-type magnets; first-principles calculations; hard magnetic properties; electronic structures

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MDPI and ACS Style

Xu, C.; Wen, L.; Pan, A.; Zhao, L.; Liu, Y.; Liao, X.; Pan, Y.; Zhang, X. First-Principles Study of Ti-Doping Effects on Hard Magnetic Properties of RFe11Ti Magnets. Crystals 2024, 14, 507. https://doi.org/10.3390/cryst14060507

AMA Style

Xu C, Wen L, Pan A, Zhao L, Liu Y, Liao X, Pan Y, Zhang X. First-Principles Study of Ti-Doping Effects on Hard Magnetic Properties of RFe11Ti Magnets. Crystals. 2024; 14(6):507. https://doi.org/10.3390/cryst14060507

Chicago/Turabian Style

Xu, Chengyuan, Lin Wen, Anjian Pan, Lizhong Zhao, Yuansen Liu, Xuefeng Liao, Yu Pan, and Xuefeng Zhang. 2024. "First-Principles Study of Ti-Doping Effects on Hard Magnetic Properties of RFe11Ti Magnets" Crystals 14, no. 6: 507. https://doi.org/10.3390/cryst14060507

APA Style

Xu, C., Wen, L., Pan, A., Zhao, L., Liu, Y., Liao, X., Pan, Y., & Zhang, X. (2024). First-Principles Study of Ti-Doping Effects on Hard Magnetic Properties of RFe11Ti Magnets. Crystals, 14(6), 507. https://doi.org/10.3390/cryst14060507

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First-Principles Study of Ti-Doping Effects on Hard Magnetic Properties of RFe11Ti Magnets

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