First-principles simulations of heavy fermion cerium compounds based on the kondo lattice

Munehisa Matsumoto, Myung Joon Han, Junya Otsuki, Sergey Y. Savrasov

Research output: Contribution to journalArticlepeer-review

18 Citations (Scopus)

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 MonteCarlo method and dynamical mean field theory. As an example, we show our results for the Néel 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 semiquantitative way.

Original languageEnglish
Article number096403
JournalPhysical Review Letters
Volume103
Issue number9
DOIs
Publication statusPublished - Aug 24 2009

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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