Integrating ferromagnetism and ferroelectricity in an iron chalcogenide monolayer: a first-principles study

Kaijuan Pang; Xiaodong Xu; Yadong Wei; Tao Ying; Weiqi Li; Jianqun Yang; Xingji Li; Yongyuan Jiang; Guiling Zhang; Weiquan Tian

doi:10.1039/D2NR04234G

Integrating ferromagnetism and ferroelectricity in an iron chalcogenide monolayer: a first-principles study†

Kaijuan Pang,

^a Xiaodong Xu,

^b Yadong Wei,

^b Tao Ying,^a Weiqi Li,*^ac Jianqun Yang,^b Xingji Li,^b Yongyuan Jiang,*^ade Guiling Zhang

^f and Weiquan Tian

*^g

Author affiliations

* Corresponding authors

^a School of Physics, Harbin Institute of Technology, Harbin 150001, China
E-mail: tccliweiqi@hit.edu.cn, jiangyy@hit.edu.cn

^b School of Material Science and Engineering, Harbin Institute of Technology, Harbin 150001, China

^c State Key Laboratory of Intense Pulsed Radiation Simulation and Effect, Xi'an, China

^d Collaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan 030006, China

^e Key Lab of Micro-Optics and Photonic Technology of Heilongjiang Province, Harbin 150001, China

^f School of Materials Science and Chemical Engineering, Harbin University of Science and Technology, Harbin 150080, China

^g School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331, China
E-mail: tianwq@cqu.edu.cn

Abstract

Two-dimensional (2D) ferro-type materials have received great attention owing to the remarkable polarization effect in optoelectronics and spintronics. Using the first-principles method, the coupling between ferromagnetism and ferroelectricity is investigated in a multiferroic Janus 1T-FeSSe monolayer, which has a strong Stoner ferromagnetic ground state. The magnetic anisotropy energy (MAE) is apparently impacted by the out-of-plane asymmetry donated ferroelectricity, which is reflected by the asymmetry of the Z-MAE image. The easy magnetization axis of Janus FeSSe is the +y axis with a large MAE of 0.59 meV, rooting in unpaired d electrons of Fe atoms. The transformation of band splitting and Fermi surface can be effectively engineered by different magnetic polarization directions. The ferromagnetic (FM) coupling of the FeSSe monolayer is very robust under external strain within the range of −6% to 6%, while the strength of magnetic moment of Fe atoms and polarization are easily strain-engineered, the intrinsic mechanism of which can be elaborated by the GKA rules that depend on angles and distances. This multiferroic FeSSe monolayer provides a new platform for exploring the coupling of 2D ferromagnetism and ferroelectricity and designing low-dimensional multiferroic electronics.

Nanoscale

Integrating ferromagnetism and ferroelectricity in an iron chalcogenide monolayer: a first-principles study†

Abstract

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Integrating ferromagnetism and ferroelectricity in an iron chalcogenide monolayer: a first-principles study

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