Berlin 2012 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 19: Correlated Electrons: (General) Theory 2

TT 19.5: Talk

Tuesday, March 27, 2012, 10:30–10:45, H 3010

Generalized Coulomb interaction parameters for every point group symmetry — •Anna Toth^1,2, Andrey Kutepov², Gabriel Kotliar², Philipp Hansmann^3,1, Nico Parragh¹, Giorgio Sangiovanni¹, and Karsten Held¹ — ¹Institute for Solid State Physics, Vienna University of Technology, Vienna, Austria — ²Department of Physics, Rutgers University, Piscataway, New Jersey, USA — ³Centre de Physique Theorique, Ecole Polytechnique, Palaiseau, Cedex, France

We show how to construct the independent two-electron interactions in arbitrary crystal field and for arbitrary spin-orbit coupling strength. We establish the correspondence between these interactions and the Hubbard term and Hund’s rule coupling. Our scheme, which takes the point group fully into account, gives additional parameters beyond the standard Slater integrals (which describe the spherical symmetric case), or the Kanamori scheme. As an application, we determine the strength of these couplings in BaFe₂As₂ based on the self-consistent GW method, and give a comprehensive comparison between the different schemes.