First-Principles Study on Evolution of Magnetic Domain in Two-Dimensional BaTiO3 Ultrathin Film Doped with Co under Electric Field

Gao, Haigen; Tang, Yu; Liao, Qilong; Zhao, Xiangyu; Wang, Bing

doi:10.3390/nano14070586

Open AccessArticle

First-Principles Study on Evolution of Magnetic Domain in Two-Dimensional BaTiO₃ Ultrathin Film Doped with Co under Electric Field

by

Haigen Gao

,

Yu Tang

,

Qilong Liao

,

Xiangyu Zhao

^*

and

Bing Wang

^*

School of Electrical and Information Engineering, Panzhihua University, Panzhihua 617000, China

^*

Authors to whom correspondence should be addressed.

Nanomaterials 2024, 14(7), 586; https://doi.org/10.3390/nano14070586

Submission received: 22 February 2024 / Revised: 19 March 2024 / Accepted: 20 March 2024 / Published: 27 March 2024

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Abstract

The magnetization mechanism of Co-doped BaTiO₃ ultrathin films is a subject of debate, which results in difficulties with the design of new multiferroics based on BaTiO₃ matrixes. With the aid of a first-principles approach, it was observed that when the interstitial site and Ti vacancy were filled with Co, the configuration behaved in a nonmagnetic manner, indicating the significance of the Co content. Moreover, in the case of Co substituting two neighboring Ti atoms, when a direct current field was applied in the [100] direction, the magnetic domains excluding those in the [100], [010], and [001] directions were directed away. Further, the magnetoelectric constant was evaluated at ~449.3 mV/cmOe, showing strong magnetoelectric coupling at room temperature. Clearly, our study indicates that strict control of Ba, Ti, O, and Co stoichiometry can induce an electric and magnetic field conversion in two-dimensional BaTiO₃ and may provide a new candidate for single-phase multiferroics for application in next-generation multifunctional devices.

Keywords: first principles; two-dimensional BaTiO₃; Co substitution; mechanism of nonmagnetic characteristics; ferromagnetic behavior under electric field; magnetoelectric coupling

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MDPI and ACS Style

Gao, H.; Tang, Y.; Liao, Q.; Zhao, X.; Wang, B. First-Principles Study on Evolution of Magnetic Domain in Two-Dimensional BaTiO₃ Ultrathin Film Doped with Co under Electric Field. Nanomaterials 2024, 14, 586. https://doi.org/10.3390/nano14070586

AMA Style

Gao H, Tang Y, Liao Q, Zhao X, Wang B. First-Principles Study on Evolution of Magnetic Domain in Two-Dimensional BaTiO₃ Ultrathin Film Doped with Co under Electric Field. Nanomaterials. 2024; 14(7):586. https://doi.org/10.3390/nano14070586

Chicago/Turabian Style

Gao, Haigen, Yu Tang, Qilong Liao, Xiangyu Zhao, and Bing Wang. 2024. "First-Principles Study on Evolution of Magnetic Domain in Two-Dimensional BaTiO₃ Ultrathin Film Doped with Co under Electric Field" Nanomaterials 14, no. 7: 586. https://doi.org/10.3390/nano14070586

APA Style

Gao, H., Tang, Y., Liao, Q., Zhao, X., & Wang, B. (2024). First-Principles Study on Evolution of Magnetic Domain in Two-Dimensional BaTiO₃ Ultrathin Film Doped with Co under Electric Field. Nanomaterials, 14(7), 586. https://doi.org/10.3390/nano14070586

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First-Principles Study on Evolution of Magnetic Domain in Two-Dimensional BaTiO₃ Ultrathin Film Doped with Co under Electric Field

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