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SiO<inf>2</inf> Electronic Structure in Gas Giants’ Planetary Cores: A Density Functional Theory Approach

Abstract:

Modern physical models and computational tools allow us to probe into the deepest and extremest conditions of high-pressure and high-temperature systems such as planetary cores. Gas giants planets, despite of being mainly composed of light elements as Hydrogen, Helium and Ammonia ices, inside the thick gas layers under their atmospheres all of them they should be composed of heavy elements laying in the center of the planet. Those heavy elements, by the suggestion of the density calculations based on the observed volume and measured mass by gravitational effects, must be mainly metallic oxides, iron compounds, silicate allotropes, and other similar heavy elements forming a rocky core, with an structure resembling the mantles of the rocky planets in our System. With the aid of the Quinde I Supercomputer, a Density Functional Theory simulation is performed under SiO2 quartz structures found on Earth to approach the Seifertite crystal phase of the same composition, by applying extreme pressure conditions. The obtained electronic configuration of the obtained structure lies inside the range of expected values for the band gap energies at different pressures.