First-principles Study on Electronic and Magnetic Properties of Mn-doped Strontium Ferrite SrFe12O19

doi:10.15541/jim20190003

Abstract

Abstract:

To reveal influence of doping ions on the magnetic properties of strontium ferrite materials with magnetoplumbite configurations, we studied the stable configurations and magnetic structures of strontium ferrite with and without manganese doping. The results show that the strontium ferrite is ferrimagnetic, which is consistent with the previous reports. Comparing the GGA and GGA+U approaches, the U value exhibits a significant impact on the electronic structures and atomic magnetic moments. When 3.7 eV is adopted for U value, the system changed from a metal to a semiconductor with a spin up band gap of 1.71 eV. The total magnetic moment of the pure strontium ferrite is 40 μ_B. For the SrFe_12-_xMn_xO₁₉ system, the site preference of Mn substituting Fe is investigated with x=0.5 and x=1.0. When x = 0.5, the single doping Mn atom preferentially occupies the Fe (12k) site. For x=1.0, the two Mn atoms preferentially occupy the Fe (12k) and Fe (2a) sites, respectively. Doping Mn has little impact on the lattice structure of strontium ferrite, but have a significant effect on the total magnetic moments and electronic structures. When x=0.5 and x=1.0, the band gap values for spin up electrons reduced to 0.85 and 0.49 eV, and the total magnetic moments reduced to 39 and 38 μ_B, respectively. This study may provide a theoretical foundation for future experimental studies.

Key words: SrFe₁₂O₁₉, Mn-doped, the first principles, electronic structure, magnetic moment

CLC Number:

TQ174

WANG Zhong, ZHA Xian-Hu, WU Ze, HUANG Qing, DU Shi-Yu. First-principles Study on Electronic and Magnetic Properties of Mn-doped Strontium Ferrite SrFe₁₂O₁₉[J]. Journal of Inorganic Materials, 2019, 34(10): 1047-1054.

Figures/Tables 9

References 33

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Spin direction of Fe ions in SrFe₁₂O₁₉					a/nm	c/nm	Energy/(eV?(unit cell)^-1)	Moment/(μ_B?(unit cell)^-1)
2a	2b	4f1	4f2	12k
+	+	+	+	+	0.5730	2.257	0	25.00
-	+	+	+	+	0.5690	2.239	0.5900	48.00
+	-	+	+	+	0.5740	2.266	0.1300	44.00
+	+	-	+	+	0.5770	2.264	0.3200	39.00
+	+	+	-	+	0.5870	2.324	0.4600	59.00
+	+	+	+	-	0.5820	2.300	-1.160	-7.000
-	-	+	-	+	0.5840	2.269	1.040	43.00
-	-	-	+	+	0.5790	2.245	-0.6800	28.00
+	+	-	-	+	0.5860	2.310	-2.820	40.00
					0.5880^a	2.304^a

Spin direction of Fe ions in SrFe₁₂O₁₉					a/nm	c/nm	Energy/(eV?(unit cell)^-1)	Moment/(μ_B?(unit cell)^-1)
2a	2b	4f1	4f2	12k
+	+	+	+	+	0.5730	2.257	0	25.00
-	+	+	+	+	0.5690	2.239	0.5900	48.00
+	-	+	+	+	0.5740	2.266	0.1300	44.00
+	+	-	+	+	0.5770	2.264	0.3200	39.00
+	+	+	-	+	0.5870	2.324	0.4600	59.00
+	+	+	+	-	0.5820	2.300	-1.160	-7.000
-	-	+	-	+	0.5840	2.269	1.040	43.00
-	-	-	+	+	0.5790	2.245	-0.6800	28.00
+	+	-	-	+	0.5860	2.310	-2.820	40.00
					0.5880^a	2.304^a

Atom	Wyckoff site	Coordinates of atoms	Magnetic moment (GGA)	Magnetic moment (GGA+U)
Sr	2d	1/3, 2/3, 3/4	0	0
Fe(1)	2a	0, 0, 0	3.73	4.17
Fe(2)	2b	0, 0, 1/4	3.54	4.05
Fe(3)	4f1	1/3, 2/3, 0.0272	3.43	4.05
Fe(4)	4f2	1/3, 2/3, 0.1909	3.17	4.10
Fe(5)	12k	0.169, 0.338, 0.891	3.71	4.18
Total	–	–	38.5	40.0

Atom	Wyckoff site	Coordinates of atoms	Magnetic moment (GGA)	Magnetic moment (GGA+U)
Sr	2d	1/3, 2/3, 3/4	0	0
Fe(1)	2a	0, 0, 0	3.73	4.17
Fe(2)	2b	0, 0, 1/4	3.54	4.05
Fe(3)	4f1	1/3, 2/3, 0.0272	3.43	4.05
Fe(4)	4f2	1/3, 2/3, 0.1909	3.17	4.10
Fe(5)	12k	0.169, 0.338, 0.891	3.71	4.18
Total	–	–	38.5	40.0

Substituted site	E_sub/eV	m_tot/m_B	Dm_tot
2a	-2.24	39.0	-1.00
12k	-2.50	39.0	-1.00
4f1	-1.86	39.0	-1.00
4f2	-2.03	41.0	1.00
2b	-0.34	49.0	9.00

First-principles Study on Electronic and Magnetic Properties of Mn-doped Strontium Ferrite SrFe₁₂O₁₉

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Configurations	E_sub/eV	m_tot/μ_B	Dm_tot
[2a, 2a]	-2.88	38.0	-2.00
[2a, 12k].1	-4.02	38.0	-2.00
[2a, 12k].2	-3.98	38.0	-2.00
[12k, 12k].1	-3.90	38.0	-2.00
[12k, 12k].2	-3.90	38.0	-2.00
[12k, 12k].3	-3.97	38.0	-2.00
[12k, 12k].4	-3.90	38.0	-2.00
[12k, 12k].5	-3.95	38.0	-2.00
[12k, 12k].6	-3.99	38.0	-2.00
[12k, 12k].7	-4.00	38.0	-2.00

Site	SFO		[12k]		[2a]		[2a, 12k].1
Site	Atoms	M	Atoms	M	Atoms	M	Atoms	M
2d	2Sr	-0.004	2Sr	-0.003	2Fe	-0.004	2Sr	-0.003
2a	1Fe	4.165	1Fe	4.171	1Mn	3.866	1Mn	3.786
	1Fe	4.165	1Fe	4.164	1Fe	4.164	1Fe	4.164
2b	2Fe	8.108	2Fe	8.135	2Fe	8.132	2Fe	8.137
4f1	4Fe	-16.180	4Fe	-16.181	4Fe	-16.172	4Fe	-16.188
4f2	4Fe	-16.414	4Fe	-16.435	4Fe	-16.414	4Fe	-16.445
12k	1Fe	4.181	1Mn	3.798	1Fe	4.179	1Mn	3.800
	11Fe	45.983	11Fe	45.958	11Fe	45.955	11Fe	45.950
4e	4O	0.716	4O	0.563	4O	0.711	4O	0.517
4f	4O	0.696	4O	0.555	4O	0.673	4O	0.218
6h	6O	0.876	6O	0.870	6O	0.860	6O	0.342
12k	`12O	0.814	12O	0.683	12O	0.311	12O	1.095
12k	12O	1.916	120	1.733	12O	1.821	12O	1.812
Sm		39.02		38.07		38.08		37.09
m_tot		40		39		39		38

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x	a/nm	c/nm	Volume/nm³
0	0.5940	2.319	0.7063
0.5	0.5940	2.319	0.7063
1.0	0.5950	2.320	0.7071

x	a/nm	c/nm	Volume/nm³
0	0.5940	2.319	0.7063
0.5	0.5940	2.319	0.7063
1.0	0.5950	2.320	0.7071