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Phase transition of iron dopedMgOunder high pressure by first-principles study

Author

Listed:
  • K. S. Yang

    (Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, P. R. China)

  • S. L. Li

    (Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, P. R. China)

  • J. Zhang

    (Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, P. R. China)

  • Z. Zeng

    (Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, P. R. China;
    University of Science and Technology of China, Hefei 230026, P. R. China)

  • X. Y. Qin

    (Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, P. R. China)

  • X. M. Zhou

    (China Academy of Engineering Physics, Mianyang 621900, P. R. China)

Abstract

The(Mg, Fe)Osolid solution is one of the major lower mantle minerals, and studying its properties and structures under high pressure is a fundamental step toward understanding Earth's deep interior. Here within the framework of density functional theory, we first discuss the relationship between the total energy and iron doped positions of(Mg, Fe)O, and find that the doped iron favors to be dispersive. Then the pressure-induced phase transitions of(Mg, Fe)OfromNaCl-type (B1) toCsCl-type (B2) are probed. It is found that the phase transition pressure of(Mg, Fe)Odecreases with damped oscillation, as the increase of iron concentration. This phenomenon is essentially determined by the iron concentration as well as iron doped positions. The electronic structures ofMgOand(Mg0.75Fe0.25)Oat 436 GPa are calculated, and the results show that the doped irons play a crucial role in the metallicity of(Mg0.75Fe0.25)O. Our results are in agreement with the experimental counterparts. This study would provide some useful information for understanding the behavior of pressure-induced phase transition and geoscience.

Suggested Citation

  • K. S. Yang & S. L. Li & J. Zhang & Z. Zeng & X. Y. Qin & X. M. Zhou, 2015. "Phase transition of iron dopedMgOunder high pressure by first-principles study," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 26(02), pages 1-10.
    • Handle: RePEc:wsi:ijmpcx:v:26:y:2015:i:02:n:s0129183115500205
    DOI: 10.1142/S0129183115500205
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