Effect of pressure on the atomic and electronic structure of enstatite MgSiO3: Ab initio calculations |
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Authors: | A. N. Chibisov |
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Affiliation: | 1211. Computing Center, Far Eastern Branch, Russian Academy of Sciences, Khabarovsk, 680000, Russia
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Abstract: | Simulation results for the effect of pressure on the atomic and electronic structure of MgSiO3 are presented. They are in good agreement with experimental data. It is shown that, when the pressure rises from 0 to 2 GPa, the bandgap increases from 4.67 to 4.74 eV because of the electron charge redistribution between atoms in the enstatite structure. |
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