Bonding and Electronic Structure of Minerals
نویسنده
چکیده
Minerals are crystalline solids, and their properties are governed by quantum mechanics. Density functional theory in the local density approximation or the generalized gradient approximation gives accurate predictions for energetic properties of closed shell systems, as well as ionic/covalent crystals, and open-shelled transition metals and transition metals oxides. The electronic structure and phase transitions in transition metal oxides are forefront problems in solids state physics and high pressure physics, and much progress is being made.
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