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The Influence of Pr Ba Disorder on the Electronic Structure of PrBa 2 Cu 3 O 7
Author(s) -
Łuszczek M.,
Laskowski R.
Publication year - 2002
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/1521-3951(200204)230:2<r1::aid-pssb99991>3.0.co;2-a
Subject(s) - citation , mathematics , physics , library science , mathematics education , computer science
The augmented plane wave + local orbitals method (APW+lo), within the density functional theory formalism, was used for spin-polarized self-consistent calculations of the 54atom supercell model of PrBa2Cu3O7 with Pr-on-Ba-site defect (PrBa) and the anti-chain O(5) oxygens. Some redistribution of total charge in both the CuO2 planes and CuO chains takes place. The charges of barium and oxygens in the BaO layer remain unchanged when comparing with the stoichiometric system. The changes introduced by the simulated defects affect mostly O p and Cu d shells. Significant difference in occupation of “spin-up” and “spindown” states is visible in the Cu(2) dx2−y2 orbital. The PrBa defect produces localized magnetic moment in the BaO layer. The enhanced magnetic moments are induced on the Cu(2) sites in the CuO2 planes. In contrary, the magnetic moments of Cu(1) in the CuO chains are practically unaffected.