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Zhurnal Tekhnicheskoi Fiziki, 2013, Volume 83, Issue 5, Pages 69–72
(Mi jtf8432)
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This article is cited in 1 scientific paper (total in 1 paper)
Solids
Effect of pressure on the atomic and electronic structure of enstatite MgSiO$_3$: Ab initio calculations
A. N. Chibisov Computer Centre of Far Eastern Branch RAS, Khabarovsk
Abstract:
Simulation results for the effect of pressure on the atomic and electronic structure of MgSiO$_3$ 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.
Received: 21.05.2012
Citation:
A. N. Chibisov, “Effect of pressure on the atomic and electronic structure of enstatite MgSiO$_3$: Ab initio calculations”, Zhurnal Tekhnicheskoi Fiziki, 83:5 (2013), 69–72; Tech. Phys., 58:5 (2013), 692–695
Linking options:
https://www.mathnet.ru/eng/jtf8432 https://www.mathnet.ru/eng/jtf/v83/i5/p69
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