First-principles design of ferromagnetic monolayer MnO$_2$ at the complex interface

Rui-Qi Wang; Tianmin Lei; Yue-Wen Fang

doi:10.1088/1402-4896/acd7b3

paper

First-principles design of ferromagnetic monolayer MnO $_{2}$ at the complex interface

arXiv:2305.13549 · doi:10.1088/1402-4896/acd7b3

Abstract

Rapidly increasing interest in low-dimensional materials is driven by the emerging requirement to develop nanoscale solid-state devices with novel functional properties that are not available in three-dimensional bulk phases. Among the well-known low-dimensional systems, complex transition metal oxide interface holds promise for broad applications in electronic and spintronics devices. Herein, intriguing metal-insulator and ferromagnetic-antiferromagnetic transitions are achieved in monolayer MnO $_{2}$ that is sandwiched into SrTiO $_{3}$ -based heterointerface systems through interface engineering. By using first-principles calculations, we modeled three types of SrTiO $_{3}$ -based heterointerface systems with different interface terminations and performed a comparative study on the spin-dependent magnetic and electronic properties that are established in the confined MnO $_{2}$ monolayer. First-principles study predicts that metal-insulator transition and magnetic transition in the monolayer MnO $_{2}$ are independent on the thickness of capping layers. Moreover, 100 $%$ spin-polarized two-dimensional electron gases accompanied by robust room temperature magnetism are uncovered in the monolayer MnO $_{2}$ . Not only is the buried MnO $_{2}$ monolayer a new interface phase of fundamental physical interest, but it is also a promising candidate material for nanoscale spintronics applications. Our study suggests interface engineering at complex oxide interfaces is an alternative approach to designing high-performance two-dimensional materials.

arXiv comment24 pages, 7 figures

First-principles design of ferromagnetic monolayer MnO2​ at the complex interface

Abstract

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First-principles design of ferromagnetic monolayer MnO $_{2}$ at the complex interface