Effect of pressure on the atomic and electronic structure of enstatite MgSiO3: Ab initio calculations

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.