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Electric Field Gradient Calculations of PrBa2Cu3O7

  • C. Ambrosch-Draxl
  • P. Blaha
  • K. Schwarz
Conference paper
Part of the Springer Series in Solid-State Sciences book series (SSSOL, volume 113)

Abstract

We have performed full potential LAPW band structure calculations for PrBa2Cu3O7, where the Pr atoms are allowed to order antiferromagnetically. The Pr-4f electrons are treated either as band states or as core states according to a Pr valency of 3+ and 4+ with a fixed f-occupancy of 2 and 1, respectively. Total energ calculations find the itinerant case most stable, but would favor the Pr3+ over Pr4+. The electric field gradient tensors differ for these 3 cases not only for the Pr but for some other sites too.

Keywords

Electric Field Gradient Band State Atomic Sphere Rare Earth Atom Electric Field Gradient Tensor 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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References

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Copyright information

© Springer-Verlag Berlin, Heidelberg 1993

Authors and Affiliations

  • C. Ambrosch-Draxl
    • 1
  • P. Blaha
    • 2
  • K. Schwarz
    • 2
  1. 1.lnstitut für Theoretische PhysikUniversität GrazGrazAustria
  2. 2.lnstitut für Technische ElektrochemieTechnische Universität WienWienAustria

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