Project abstract for group cococcio

Structural, Electronic, Magnetic, and Chemical Properties of Materials From Ab Initio Calculations

During 2014 this group will perform first-principles calculations (based on DFT) on two main areas: i) the study of the structural and magnetic phase transitions of Fe-bearing minerals (e.g., solid solutions of FeO and various Al-Mg silicates) at the pressure and temperature conditions typical of the Earth interior; and ii) the investigation of the electronic and vibrational properties of prototypical high-Tc layered cuprates (e.g., CaCuO2 and La2CuO4). This latter project will strongly focus, in particular, on the structural and the magnetic properties of the parent (undoped) materials and the role of electron-phonon interactions in determining the finite-temperature properties (e.g., the superconductivity) of doped systems. Calculations in both the above mentioned areas will also serve as useful benchmarks for the methodological extensions to existing DFT functional to improve the treatment of correlated systems.

A bibliography of this group's publications acknowledging MSI is attached.