Electric Field Gradient Calculations of PrBa2Cu3O7
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.
KeywordsElectric Field Gradient Band State Atomic Sphere Rare Earth Atom Electric Field Gradient Tensor
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