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First-principles simulations of heavy fermion cerium compounds based on the Kondo lattice
Munehisa Matsumoto1, Myung Joon Han, Junya Otsuki
1Department of Physics, University of California, Davis, California 95616, USA.
Abstract:
We propose a new framework for first-principles calculations of heavy-fermion materials. These are described in terms of the Kondo lattice Hamiltonian with the parameters extracted from a realistic density functional based calculation which is then solved using continuous-time quantum Monte Carlo method and dynamical mean field theory. As an example, we show our results for the Néel temperatures of cerium-122 compounds (CeX(2)Si(2) with X = Ru, Rh, Pd, Cu, Ag, and Au) where the general trend around the magnetic quantum critical point is successfully reproduced. Our results are organized on a universal Doniach phase diagram in a semiquantitative way.
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