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

Literature Information

Publication Date 2020-06-25
DOI 10.1039/D0CP01968B
Impact Factor 3.676
Authors

Haigen Gao, Tongzheng Lin, Yunjuan Yan, Kang Fu, Yande Liu, Xiaolong Liu


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Abstract

A 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 Fe impurity 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 and decreases with reducing distance. A study of spin–orbit coupling under bi-axial compressive strain shows strong magnetoelectric coupling with Ti substitution and the configuration with neighbouring Fe is more readily adjusted than that with Fe distant from each other. Meanwhile, the replacement of Ba exhibits negligible interaction between spontaneous polarization and magnetic moment. Clearly, our current work may indicate that the careful substitution of Ti with Fe atoms can realize two-dimensional BaTiO3 behaving as a multiferroic material.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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