Two-dimensional 4f magnetic EuSn2X2 (X = P, As) monolayers: A first-principles study

Author:

Bai Yihang1ORCID,Wu Yaxuan1ORCID,Jia Chaobin1ORCID,Hou Lipeng1ORCID,Wang Bing1ORCID

Affiliation:

1. Institute for Computational Materials Science, School of Physics and Electronics, Henan University , Kaifeng 475004, China

Abstract

Two-dimensional (2D) ferromagnetic semiconductors (FMSs) hold exciting and promising potential for application in spintronic devices at the nanoscale. Currently, most 2D FMSs are based on 3d electrons; 4f electrons can provide nontrivial magnetism but have been much less studied to date. This paper presents a theoretical study, via first-principles calculations, of EuSn2X2 (X = P, As) monolayers based on rare-earth cations with f-electrons. The results show that EuSn2X2 monolayers possess a large magnetization (7 μB/Eu), a controllable magnetic anisotropy energy, and a unique d-electron-mediated f–f exchange mechanism. Both types of EuSn2X2 (X = P, As) monolayers are FMSs with indirect bandgaps of 1.00 and 0.99 eV, respectively, based on the Heyd–Scuseria–Ernzerhof (HSE06) method, which can be transform to direct bandgap semiconductors under biaxial strain. Interestingly, under the latter, spin–orbit coupling interaction gradually replaces the dipole–dipole interaction in the dominant position of magnetic anisotropy, resulting in the magnetic easy axis changing from in-plane to the more desirable out-of-plane. Considering their excellent dynamic, thermal, and mechanical stabilities and small cleavage energy, these EuSn2X2 monolayers can be exfoliated from their synthesized bulk. Our study not only helps to understand the properties of 2D 4f rare-earth magnets but also signposts a route toward improving the performance of EuSn2X2 monolayers in nano-electronic devices.

Funder

National Natural Science Foundation of China

Scientific Research Key Progect Fund of Henan Provincial Education Deparment

China Postdoctoral Science Foundation

Innovative experimental training program for college students of Henan University

Postgraduate Cultivating Innovation and Quality Improvement Action Plan of Henan University

Publisher

AIP Publishing

Subject

Physics and Astronomy (miscellaneous)

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