First-principles study of the electric, magnetic, and orbital structure in perovskite ScMnO3

被引:3
|
作者
Song, Guang [1 ,2 ]
Chen, Yuting [1 ]
Li, Guannan [1 ,3 ,4 ]
Gao, Benling [1 ]
机构
[1] Huaiyin Inst Technol, Dept Phys, Huaian 223003, Peoples R China
[2] Huaiyin Inst Technol, Jiangsu Prov Key Lab Palygorskite Sci & Appl Tech, Huaian 223003, Peoples R China
[3] Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China
[4] Nanjing Univ, Dept Phys, Nanjing 210093, Jiangsu, Peoples R China
基金
中国国家自然科学基金;
关键词
DISTORTION; TRANSPORT; SPECTRA; OXIDE; PR; LA; ND;
D O I
10.1039/c8ra08507b
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Perovskite ScMnO3 has been synthesized under high temperature and high pressure. The magnetic ordering of this compound was proposed to be in the E-AFM state in previous theoretical research. Such magnetic ordering would lead the Mn3+ ions to be off-centered in the MnO6 octahedra; however, this is not detected experimentally. To address this issue, we systematically investigate the magnetic, orbital, and electric structures of perovskite ScMnO3 with first-principles calculations. It is found that its magnetic ground state is G-AFM and the magnetic ordering can explain the puzzle very well. Moreover, there is an unreported three-dimensional alternating cooperative orbital ordering in perovskite ScMnO3. The antiferromagnetic coupling between the nearest-neighbor Mn3+ ions is stabilized by the strong octahedral distortions that decrease the ferromagnetic interaction between the e(g) orbitals of the Mn3+ ions. In addition, we find that perovskite ScMnO3 is a bipolar antiferromagnetic semiconductor in which completely spin-polarized currents with reversible spin polarization can be tuned simply by applying a gate voltage. Such controllability of the spin polarization of the current opens up new avenues for future spintronic devices. Our results not only suggest that the G-AFM phase is the ground magnetic state for perovskite ScMnO3, but also enrich research in orbital ordering in rare-earth manganites.
引用
收藏
页码:2143 / 2151
页数:9
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