Spacer-layer-tunable ferromagnetic half-metal-ferromagnetic insulator transition in SrVO<sub>3</sub>/SrTiO<sub>3</sub> superlattice

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Abstract

In this work, the first-principle calculations based on density functional theory (DFT) are employed to investigate the electronic and magnetic properties of SrVO ₃/SrTiO ₃(111) superlattices. The studies show that the transition from ferromagnetic half-metal to ferromagnetic insulator can be achieved by adjusting the thickness of the spacer-layer SrTiO ₃. The interlayer coupling between the SrVO ₃sublayers can occur across two unit-cell (uc) distance of SrTiO ₃, and the superlattice is ferromagnetic half-metal. When the SrTiO ₃sublayers are 3uc, a small band gap (about 0.28 eV) appears in the superlattice. When the SrTiO ₃sublayers are more than 3uc, the superlattice has a large band gap and exhibits ferromagnetic insulating state. Further studies show that the Ti-V mixed defects play an important role in realizing the transition of metal-insulator. Compared with the ideal interface, the Ti-V mixed interface can inhibit the interlayer coupling and induce the transition of ferromagnetic half-metal to ferromagnetic insulator. These results provide a theoretical basis for the transition of ferromagnetic half-metal to ferromagnetic insulator by adjusting the number of SrTiO ₃layers in SrVO ₃/SrTiO ₃(111) superlattices.

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Corresponding author:Du Yan-Ling,duyanling@sdutcm.edu.cn

Funds:Project supported by the National Natural Science Foundation of China (Grant No. 82174528), the Start-up Fund for Doctoral Research of Shandong Management University, China (Grant No. SDMUD201901), and the Scientific Research Start-up Project of Shandong Management University, China (Grant No. QH2020Z05).

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DownLoad: Full-Size Img PowerPoint

m/n	4/2	4/5	5/1	5/4	6/3	6/6
面内晶格常数/Å	5.50	5.57	5.48	5.57	5.56	5.57

DownLoad: CSV

m/n	5/1	4/2	6/3	5/4	4/5	6/6
M_v₁/μ_B	1.13	1.01	1.00	1.00	1.00	1.01
M_v₂/μ_B	1.18	1.20	1.02	1.02	1.01	1.00
M_v₃/μ_B	1.04	1.20	1.00	1.02	1.01	1.02
M_v₄/μ_B	1.04	1.01	1.02	1.00	1.00	1.01
M_v₅/μ_B	1.18		1.00	1.00		1.01
M_v₆/μ_B			1.00			1.01
M__Vtotal/μ_B	5.57	4.42	6.04	5.04	4.02	6.06
M__O/μ_B	–0.93	–0.74	–0.32	–0.28	–0.23	–0.34
M__Total/μ_B	5.0	4.0	6.0	5.0	4.0	6.0

DownLoad: CSV

	Band gap of spin-up states/eV
m/n	5/1	4/2	6/3	5/4	4/5	6/6
Ideal interfaces	0	0	0.28	0.51	1.00	0.48
Defect interfaces	0	0.69	0.56	0.74	1.03	0.77

DownLoad: CSV

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Vol. 71, Issue 23 - 2022-12-05

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