First Principle Simulations of Heavy Fermion Cerium Compounds Based on the Kondo Lattice

Details First Principle Simulations of Heavy Fermion Cerium Compounds Based on the Kondo Lattice First Principle Simulations of Heavy Fermion Cerium Compounds Based on the Kondo Lattice

2009-04-20

arxiv.org/abs/0904.3126v3

Phys. Rev. Lett. 103, 096403 (2009)

Physics

Condensed Matter

Strongly Correlated Electrons

revised to fit in 4 pages, to appear in Phys. Rev. Lett

Scientific paper

We propose a new framework for first-principle 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 Neel temperatures of Cerium-122 compounds (CeX2Si2 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 semi-quantitative way.

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