Regensburg 2013 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 9: Focus Session: Frontiers of electronic structure theory I (O, jointly with HL, TT)

HL 9.4: Talk

Monday, March 11, 2013, 11:30–11:45, H36

Designer Single-Band Hubbard Materials — •Sinead Griffin and Nicola Spaldin — ETH Zurich, Switzerland

The low-energy physics of the High-Tc superconducting cuprates is believed to be encompassed in a single-band Hubbard model. Much work focuses on the computational solutions of the Hubbard model with a view to understanding the complex nature of metal-insulator transitions, superconductivity and strong-correlations physics in general.

Here we take the opposite approach of designing a real material which has the Hamiltonian of a 'single-band Hubbard model' material using first-principles electronic structure theory. By combining crystal field splitting with chemistry, we engineer a class of candidate materials with a single d-electron band at the Fermi level. We report the results of ab initio calculations of the electronic and magnetic structure of these new designer materials and discuss the possibilities for experimental synthesis.