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 journalArticle

17 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
Externally publishedYes

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cerium compounds
fermions
critical point
simulation
phase diagrams
trends
temperature

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

First-principles simulations of heavy fermion cerium compounds based on the kondo lattice. / Matsumoto, Munehisa; Han, Myung Joon; Otsuki, Junya; Savrasov, Sergey Y.

In: Physical Review Letters, Vol. 103, No. 9, 096403, 24.08.2009.

Research output: Contribution to journalArticle

Matsumoto, Munehisa ; Han, Myung Joon ; Otsuki, Junya ; Savrasov, Sergey Y. / First-principles simulations of heavy fermion cerium compounds based on the kondo lattice. In: Physical Review Letters. 2009 ; Vol. 103, No. 9.
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