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First-principles simulations of heavy fermion cerium compounds based on the Kondo lattice.
MedLine Citation:
PMID:  19792815     Owner:  NLM     Status:  PubMed-not-MEDLINE    
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.
Munehisa Matsumoto; Myung Joon Han; Junya Otsuki; Sergey Y Savrasov
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Publication Detail:
Type:  Journal Article     Date:  2009-08-24
Journal Detail:
Title:  Physical review letters     Volume:  103     ISSN:  0031-9007     ISO Abbreviation:  Phys. Rev. Lett.     Publication Date:  2009 Aug 
Date Detail:
Created Date:  2009-10-01     Completed Date:  2009-10-07     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0401141     Medline TA:  Phys Rev Lett     Country:  United States    
Other Details:
Languages:  eng     Pagination:  096403     Citation Subset:  -    
Department of Physics, University of California, Davis, California 95616, USA.
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