First-Principles Modeling of Transition-Metal Minerals and High Tc Superconductors
During 2015 this group will use MSI resources to perform first-principles calculations (based on DFT) on two main classes of materials i) Fe-bearing minerals (e.g., Fe-Mg-Al perovskites and postperovskites) at the pressure and temperature conditions typical of the Earth interior; and ii) high-Tc layered cuprates (e.g., La2CuO4). The first project will investigate the thermo-elastic properties of Fe-containing minerals at the conditions of the earth's interior. The second will focus on the magnetic and vibrational properties of the parent (undoped) materials and on the role of electron-phonon interactions in determining the finite-temperature properties (e.g., the superconductivity) of doped systems. Calculations will be based on state-of-the-art DFT functionals with newly-developed corrections to improve the treatment of electronic correlations. 400,000 SUs are requested in total to develop these research projects. 200,000 SUs are requested for calculations on minerals, 200,000 SUs will be used for the study of high-Tc cuprates.
A bibliography of this group’s publications is attached.
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