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

Yanling Li () and Zhi Zeng ()
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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;
Zhi Zeng: Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, People's Republic of China

International Journal of Modern Physics C (IJMPC), 2009, vol. 20, issue 07, 1093-1101

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.

Keywords: First-principles; equation of states; optical property; phase transition pressure; 61.50.Ks; 71.15.Mb; 71.20.-b; 71.35.Cc (search for similar items in EconPapers)
Date: 2009
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DOI: 10.1142/S0129183109014242

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