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Volume 38 Issue 1
Feb 2024
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Chinese Journal of High Pressure Physics  > 2024  >  38(1): 010105.
LI Jun, JIN Shangjian, ZHAO Shuang, YAO Daoxin, LI Manrong. Prediction of Synthesis Condition and Magnetic Property of Screened Metallic Double-Perovskite Antiferromagnet Mn2FeOsO6[J]. Chinese Journal of High Pressure Physics, 2024, 38(1): 010105. doi: 10.11858/gywlxb.20230783
Citation: LI Jun, JIN Shangjian, ZHAO Shuang, YAO Daoxin, LI Manrong. Prediction of Synthesis Condition and Magnetic Property of Screened Metallic Double-Perovskite Antiferromagnet Mn2FeOsO6[J]. Chinese Journal of High Pressure Physics, 2024, 38(1): 010105. doi: 10.11858/gywlxb.20230783
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Prediction of Synthesis Condition and Magnetic Property of Screened Metallic Double-Perovskite Antiferromagnet Mn2FeOsO6

doi: 10.11858/gywlxb.20230783
  • 1.

    Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University, Qinhuangdao 066004, Hebei, China

  • 2.

    State Key Laboratory of Optoelectronic Materials and Technologies, School of Physics, Sun Yat-sen University, Guangzhou 510275, Guangdong, China

  • 3.

    Key Laboratory of Bioinorganic and Synthetic Chemistry of Ministry of Education, School of Chemistry, Sun Yat-sen University, Guangzhou 510275, Guangdong, China

  • 4.

    School of Science, Hainan University, Haikou 570228, Hainan, China

Funds:  National Natural Science Foundation of China (22090041, 11974432, 92165204); National Key Research and Development Program of China (2018YFA0306001, 2022YFA1402802); Guangdong Basic and Applied Basic Research Foundation (2019A1515011337); Natural Science Foundation of Hebei Province (A2021203010); Leading Talent Program of Guangdong Special Projects (201626003); International Quantum Academy of Shenzhen (SIQSE202102); Program for Guangdong Introducing Innovative and Entrepreneurial Teams (2017ZT07C069)
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  • Author Bio:

    LI Jun (1987－ ), male, lecturer, primarily engaged in research related to computational physics simulations. E-mail: ljcj007@ysu.edu.cn

  • Corresponding author: YAO Daoxin (1973－), male, professor, primarily engaged in research on condensed matter theory. E-mail: yaodaox@mail.sysu.edu.cn; LI Manrong (1977－), male, professor, primarily engaged in research on the physics and chemistry of materials under extreme conditions. E-mail: limanrong@mail.sysu.edu.cn
  • Received Date: 08 Nov 2023
  • Rev Recd Date: 25 Dec 2023
  • Accepted Date: 25 Dec 2023
  • Issue Publish Date: 05 Feb 2024
    Abstract
  • We present a theoretical approach for predicting the electron configuration, polymorph, synthesis condition, and physical properties of complex magnetic double perovskite compounds. Our method is reasonable and computationally efficient, allowing us to identify an antiferromagnetic (AFM) metallic material, namely Mn2FeOsO6, with a high AFM Néel transition temperature (TN). Through extensive analysis, we demonstrate that Mn2FeOsO6 possesses a high density of states near the Fermi level and an AFM configuration, resulting in a zero total magnetic moment. Our findings suggest that the expectedTN of Mn2FeOsO6 is as high as 680 K, representing a potential breakthrough in the field of spintronics. We have also constructed a sophisticated magnetic model for this material, and obtained a reasonably reliable magnetic excitation spectrum potentially comparable with neutron scattering spectra. This theoretical approach provides synthesis conditions that are consistent with many synthesized double perovskite compounds in experiments, and it holds promise for the prediction of other complex magnetic configurations. Our study may play a key role in the big data prediction of novel double perovskite materials.

     

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