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Journal of Shanghai University >

2019 , Vol. 25 >Issue 4: 590 - 596

DOI: https://doi.org/10.12066/j.issn.1007-2861.1948

Research Articles

Homologous multiferroicity in Ca$_{\textbf{0.5}}$Ba$_{\textbf{0.5}}$MnO$_{\textbf{3}}$ from first-principle investigation

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  • 1. Key Laboratory of Physics and Technology for Advanced Batteries under Ministry of Education, College of Physics, Jilin University, Changchun 130012, China
    2. State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China
    3. School of Environmental and Chemical Engineering, Shanghai University, Shanghai 200444, China

Received date: 2017-05-26

  Online published: 2019-09-04

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Abstract

Using first-principle electronic structure calculations, a new alloy structure with Ca$_{0.5}$Ba$_{0.5}$MnO$_3$ (CBMO) stoichiometry is found, which possesses ferromagnetic (FM) and ferroelectric (FE) originating from Mn (6.70 $\mu $C/cm$^{2}$ in the G-type antiferromagnetic (AFM) structure and 23.214 $\mu $C/cm$^{2}$ in the FM structure). By applying a strong external magnetic field, FM properties can change dramatically, indicating a strong coupling between FM and FE properties. The large radius of Ba atom in CBMO suppresses the antiferrodistortive (AFD) mode, and enhances ferroelectricity associated with the FE mode. By comparing the whole different magnetic structures, parameters are further generated for the Heisenberg model and Monte-Carlo simulations are perpormed at finite temperatures. The simulated Néel temperature is 70 K. This study gives a candidate structure for multiferroics applications. In the meantime, it also provides theoretical references to further experimental studies in similar systems.

Key words： first-principle; multiferroics; megnetoelectric coupling effect; antiferrodistortive (AFD) mode; ferroelectric (FE) mode

Cite this article

Shan JIN, Xilian JIN, Zheng JIAO, Xing MENG . Homologous multiferroicity in Ca$_{\textbf{0.5}}$Ba$_{\textbf{0.5}}$MnO$_{\textbf{3}}$ from first-principle investigation[J]. Journal of Shanghai University, 2019 , 25(4) : 590 -596 . DOI: 10.12066/j.issn.1007-2861.1948

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