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arXiv · 0904.3126

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

Munehisa Matsumoto·Myung Joon Han·Junya Otsuki·Sergey Y. Savrasov
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Abstract

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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Munehisa Matsumoto, Myung Joon Han, Junya Otsuki, Sergey Y. Savrasov. 2009-04-20. First Principle Simulations of Heavy Fermion Cerium Compounds Based on the Kondo Lattice. https://doi.org/10.1103/physrevlett.103.096403

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