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A first-principles study on the magnetoelectric coupling induced by Fe in two-dimensional BaTiO3 (001) ultrathin film

Abstract

First-principles approach is utilized to study the magnetoelectric coupling induced by Fe in two-dimensional BaTiO3 (001) ultrathin film. It is observed that the impurity Fe increases the total magnetic moment, but suppresses the spontaneous polarization. Furthermore, the total magnetic moment of Fe replacing Ti is influenced by the distance between dopants, which decreases with reducing the distance. Study on spin-orbit coupling under bi-axial compressive strain shows a strong magnetoelectric coupling in case of Ti-substitution, and for the configuration with neighbouring Fe, it is more readily to be adjusted relative to that with Fe distant to each other. While, the replacement of Ba exhibits a negligible interaction between spontaneous polarization and magnetic moment. Clearly, our current work may indicate that the careful substitution of Ti by Fe atoms can realize two-dimensional BaTiO3 behaving in the manner of multiferroics.

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Article information


Submitted
11 Apr 2020
Accepted
24 Jun 2020
First published
25 Jun 2020

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
Article type
Paper

A first-principles study on the magnetoelectric coupling induced by Fe in two-dimensional BaTiO3 (001) ultrathin film

H. Gao, T. Lin, Y. Yan, K. Fu, Y. Liu and X. Liu, Phys. Chem. Chem. Phys., 2020, Accepted Manuscript , DOI: 10.1039/D0CP01968B

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