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Fermi surface instability in Pr-based skutterudites

Authors
Journal
Physica B Condensed Matter
0921-4526
Publisher
Elsevier
Publication Date
Identifiers
DOI: 10.1016/s0921-4526(01)01268-6
Keywords
  • Skutterudite
  • Fermi Surface
  • Lda+Umethod

Abstract

Abstract The Fermi surfaces are calculated for PrFe 4 P 12, PrRu 4 P 12 and PrRu 4Sb 12, by using an FLAPW and the LDA+ U method within Im= 3 ̄ structure, where Pr 3+(4f 2) is singlet. The result reveals that the instability of the Fermi surfaces is responsible to the structural phase transition observed in PrFe 4P 12 and PrRu 4P 12.

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