Title: | Calculators component of energy by density functional theory cell surface layer of the silicon surface (100) silicon carbide |
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Description: | It was established that with increasing pressure the most comprehensive changes is the contribution of local electron-ion interaction in the full energy field model cell, and contributions Coulomb electron-electron Hartree energy, kinetic energy of valence electrons, Coulomb ionic skeleton Ewald energy and energy correcting all backbone atoms ion cell its increase. |
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