Exploring the planetary interiors remains an elusive endeavor for direct human exploration. To unravel the enigmatic nature of these realms, a comprehensive understanding of planetary evolution, constituent mineral properties, and dynamic processes becomes imperative. Consequently, the scientific community has turned to indirect observational methods, combining experimental and theoretical approaches, to delve into the deep interiors of our celestial home.
Earth's interior is intricately divided into three principal sections: the crust, mantle, and core. Within this intricate matrix, temperatures span an extensive range from 600 K to 5700 K, while pressures vary from 3 GPa to a staggering 364 GPa. Such extreme conditions, both in terms of pressure and temperature, pose formidable challenges for laboratory-based investigations.

In the realm of modern science, the application of density functional theory has emerged as a powerful tool facilitating the modeling and comprehension of material behaviors under the extreme conditions prevalent in the deep recesses of the Earth. This theoretical framework allows scientists to simulate and analyze the intricate interplay of elements and compounds, providing valuable insights into the complex dynamics governing planetary interiors. Through this scientific lens, we navigate the uncharted territories of Earth's deep interior, uncovering the secrets that hinder beneath layers of rock and mystery.