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FIRST-PRINCIPLES STUDY OF THE STRUCTURAL, ELECTRONIC AND OPTICAL PROPERTIES OFMgSiO3AT HIGH PRESSURE

Author

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  • YANLING LI

    (Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, People's Republic of China;
    Department of Physics, Xuzhou Normal University, Xuzhou, 221116, People's Republic of China;
    Graduate School of the Chinese Academy of Sciences, Beijing 100049, People's Republic of China)

  • ZHI ZENG

    (Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, People's Republic of China)

Abstract

The high-pressure behavior of perovskite(MgSiO3)is studied based on density functional simulations within generalized gradient approximation (GGA). All calculations are performed by using the linear augmented plane waves plus local orbital (LAPW+lo) method to solve the scalar-relativistic Kohn-Sham equations. The static calculations predict a perovskite (pnmaphase) — post-perovskite (Cmcmphase) transition occurring at 86 gigapascals (GPa). The similar bulk modulus values, differing only 3 GPa, are given by using three kinds of equation of states. The electronic structure and optical properties ofMgSiO3at phase transition pressure are also discussed.

Suggested Citation

  • Yanling Li & Zhi Zeng, 2009. "FIRST-PRINCIPLES STUDY OF THE STRUCTURAL, ELECTRONIC AND OPTICAL PROPERTIES OFMgSiO3AT HIGH PRESSURE," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 20(07), pages 1093-1101.
    • Handle: RePEc:wsi:ijmpcx:v:20:y:2009:i:07:n:s0129183109014242
    DOI: 10.1142/S0129183109014242
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