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)


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.


Electric Field Gradient Band State Atomic Sphere Rare Earth Atom Electric Field Gradient Tensor 
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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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