第一原理計算によるｗadsleyiteの電子状態解析

興野 純

doi:10.14824/jakoka.2015.0_83

Abstracts for Annual Meeting of Japan Association of Mineralogical Sciences

2015 Annual Meeting of Japan Association of Mineralogical Sciences

Session ID : R2-21

DOI https://doi.org/10.14824/jakoka.2015.0_83

Conference information

Host: Japan Association of Mineralogical Sciences

R2: Crystal structure, crystal chemistry, physical properties of minerals, crystal growth and applied mineralogy

First-principles study on electronic state of wadsleyite

*Atsushi Kyono

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Keywords: First-principles study, wadsleyite, Fe3d orbital, O2p orbital, electron state

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Abstract

The electronic state change of wadsleyite with Fe²⁺ is investigated by the first-principles calculation technique. The electron orbitals in the Mg₂SiO₄ wadsleyite are distributed only around the oxygen atoms. On the other hand, those in the (Mg_0.5Fe_1.5)SiO₄ wadsleyite are localized at the Fe and O3 atoms, which forms an antibonding orbital between the Fe and O3 atoms. The antibonding orbital would make it impossible to emerge the Fe-wadsleyite phase.

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