LI Xinyu; HOU Yuhua; CHEN Xuan; HUANG Youlin; LI Wei; TAO Xiaoma

doi:10.7498/aps.74.20241626

Abstract

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 rare-earth permanent magnets such as Nd₂Fe₁₄B, strontium ferrite (SrFe₁₂O₁₉) 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 4f₁ 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 ${\mathrm{d}}_{x^2-y^2} $ orbital electrons of Co³⁺ ion and d_xy and ${\mathrm{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 4f₁ site, while the d_xy and ${\mathrm{d}}_{x^2 - y^2} $ orbital electrons of the 2b site enhance the magnetocrystalline anisotropy energy of the system. These results provide theoretical guidance for modifying M-type strontium ferritein future.

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Corresponding author: HOU Yuhua, hyhhyl@163.com

Funds: Project supported by the Nanchang Hangkong University Postgraduate Innovation Fund, China (Grant No. YC2023-002).

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DownLoad: Full-Size Img PowerPoint

体系	a/Å	c/Å	c/a
Sr铁氧体	5.85	23.09	3.94
Co-Sr铁氧体	5.84	23.05	3.95
Zn-Sr铁氧体	5.80	22.94	3.96
Ca-Co-Sr铁氧体	5.85	23.10	3.95
Ca-Zn-Sr铁氧体	5.81	22.94	3.95

DownLoad: CSV

体系	C₁₁	C₁₂	C₁₃	C₃₃	C₄₄	B/GPa	G/GPa	B/G	ν	E/GPa
Sr铁氧体	311	158	116	280	70	186	77	2.43	0.32	202
Co-Sr铁氧体	287	163	110	259	36	167	66	2.51	0.32	176
Zn-Sr铁氧体	363	168	133	280	73	205	82	2.50	0.32	217
Ca-Co-Sr铁氧体	456	103	179	159	107	188	80	2.37	0.32	208
Ca-Zn-Sr铁氧体	347	163	128	258	76	199	83	2.40	0.32	218

DownLoad: CSV

晶位	Co(4f₂)	Zn(4f₁)	Fe(2a)	Fe(2b)	Fe(4f₁)	Fe(4f₂)	Fe(12k)	Total
$ {{E}}_{\text{Sr}}^{\text{MAC}} $	—	—	0.007	0.872	–0.086	–0.042	0.466	0.830
$ {{E}}_{\text{Co-Sr}}^{\text{MAC}} $	–2.377	—	0.010	0.406	–0.069	–0.084	0.067	0.257
$ {{E}}_{\text{Zn-Sr}}^{\text{MAC}} $	—	0.000	0.189	0.381	–1.031	–0.035	0.058	0.308
$ {{E}}_{\text{Ca-Co-Sr}}^{\text{MAC}} $	–2.329	—	0.001	0.397	–0.046	–0.081	0.058	0.370
$ {{E}}_{\text{Ca-Zn-Sr}}^{\text{MAC}} $	—	–0.015	0.040	0.225	–0.280	–0.017	0.037	0.490

DownLoad: CSV

晶位	Fe(2a)	Fe(2b)	Fe(4f₁)	Fe(4f₂)	Fe(12k)	Total
p轨道	0.000	0.001	–0.002	–0.001	0.000	0.021
d轨道	0.001	0.015	–0.012	–0.010	0.011	0.113
总磁矩	0.001	0.016	–0.014	–0.011	0.011	0.135

DownLoad: CSV

晶位	Co(4f₂)	Fe(2a)	Fe(2b)	Fe(4f₁)	Fe(4f₂)	Fe(12k)	Total
p轨道	–0.001	0.000	0.001	–0.002	–0.001	0.000	0.015
d轨道	–0.033	0.012	0.015	–0.012	–0.010	0.011	0.096
总磁矩	–0.033	0.012	0.016	–0.014	–0.011	0.011	0.111

DownLoad: CSV

晶位	Zn(4f₁)	Fe(2a)	Fe(2b)	Fe(4f₁)	Fe(4f₂)	Fe(12k)	Total
p轨道	0.000	0.000	0.000	0.000	0.000	0.000	0.020
d轨道	0.000	0.011	0.015	–0.017	–0.012	0.011	0.099
总磁矩	–0.001	0.011	0.015	–0.017	–0.012	0.011	0.119

DownLoad: CSV

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Vol. 74, Issue 6 - 2025-03-20

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