在高温反铁磁体中通过自旋掺杂实现高温铁磁半导体

IF 9.4 1区 材料科学 Q1 CHEMISTRY, PHYSICAL npj Computational Materials Pub Date : 2024-09-03 DOI:10.1038/s41524-024-01362-y
Jia-Wen Li, Gang Su, Bo Gu
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引用次数: 0

摘要

实现室温铁磁(FM)半导体仍然是自旋电子学的一项挑战。许多反铁磁(AFM)绝缘体和半导体都在实验中获得了较高的奈尔温度 TN,如 LaFeO3、BiFeO3 等。这些 AFM 材料中可以掺入高浓度的磁性杂质,但由于磁性杂质在 AFM 材料的自旋上、下亚晶格中的掺入量相同,因此在实验中得到的 AFM 状态的净磁矩非常小。在这里,我们提出调频基底提供的有效磁场可以保证 AFM 材料中的自旋掺杂,其中掺杂的磁性杂质更倾向于一个自旋子晶格,从而得到铁磁性(FIM)材料。为了证明这一提议,我们通过密度泛函理论(DFT)计算研究了以铁金属为调频基底的掺锰 AFM 绝缘体 LaFeO3。结果表明,掺杂磁性锰杂质倾向于占据 AFM 绝缘体的一个子晶格,并在 La(Fe, Mn)O3 中引入大磁矩。对于高 TN = 740 K 的 AFM 绝缘体 LaFeO3,当 LaFeO3 中的 1/8 或 1/4 铁原子被其他 3d 或 4d 过渡金属元素取代时,通过 DFT 计算可以得到几种居里温度 TC > 300 K 高且带隙小于 2 eV 的 FIM 半导体。在这些基于 LaFeO3 的 FIM 半导体中,还获得了大的磁光克尔效应(MOKE)。此外,通过自旋依赖性掺杂在其他一些具有高TN的AFM材料(包括BiFeO3、SrTcO3、CaTcO3等)中,也能获得具有高TC的FIM半导体。我们的理论结果提出了在高 TN AFM 绝缘体和半导体中通过自旋掺杂获得高 TC FIM 半导体的方法。
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High temperature ferrimagnetic semiconductors by spin-dependent doping in high temperature antiferromagnets

To realize room temperature ferromagnetic (FM) semiconductors is still a challenge in spintronics. Many antiferromagnetic (AFM) insulators and semiconductors with high Neel temperature TN are obtained in experiments, such as LaFeO3, BiFeO3, etc. High concentrations of magnetic impurities can be doped into these AFM materials, but AFM state with very tiny net magnetic moments was obtained in experiments because the magnetic impurities were equally doped into the spin up and down sublattices of the AFM materials. Here, we propose that the effective magnetic field provided by a FM substrate could guarantee the spin-dependent doping in AFM materials, where the doped magnetic impurities prefer one sublattice of spins, and the ferrimagnetic (FIM) materials are obtained. To demonstrate this proposal, we study the Mn-doped AFM insulator LaFeO3 with FM substrate of Fe metal by the density functional theory (DFT) calculations. It is shown that the doped magnetic Mn impurities prefer to occupy one sublattice of the AFM insulator and introduce large magnetic moments in La(Fe, Mn)O3. For the AFM insulator LaFeO3 with high TN = 740 K, several FIM semiconductors with high Curie temperature TC > 300 K and the band gap less than 2 eV are obtained by DFT calculations when 1/8 or 1/4 Fe atoms in LaFeO3 are replaced by the other 3d, 4d transition metal elements. The large magneto-optical Kerr effect (MOKE) is obtained in these LaFeO3-based FIM semiconductors. In addition, the FIM semiconductors with high TC are also obtained by spin-dependent doping in some other AFM materials with high TN, including BiFeO3, SrTcO3, CaTcO3, etc. Our theoretical results propose a way to obtain high TC FIM semiconductors by spin-dependent doping in high TN AFM insulators and semiconductors.

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来源期刊
npj Computational Materials
npj Computational Materials Mathematics-Modeling and Simulation
CiteScore
15.30
自引率
5.20%
发文量
229
审稿时长
6 weeks
期刊介绍: npj Computational Materials is a high-quality open access journal from Nature Research that publishes research papers applying computational approaches for the design of new materials and enhancing our understanding of existing ones. The journal also welcomes papers on new computational techniques and the refinement of current approaches that support these aims, as well as experimental papers that complement computational findings. Some key features of npj Computational Materials include a 2-year impact factor of 12.241 (2021), article downloads of 1,138,590 (2021), and a fast turnaround time of 11 days from submission to the first editorial decision. The journal is indexed in various databases and services, including Chemical Abstracts Service (ACS), Astrophysics Data System (ADS), Current Contents/Physical, Chemical and Earth Sciences, Journal Citation Reports/Science Edition, SCOPUS, EI Compendex, INSPEC, Google Scholar, SCImago, DOAJ, CNKI, and Science Citation Index Expanded (SCIE), among others.
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