Electric field gradients in PrBa 2 Cu 3 O 7: LSDA+U results and comparison with experiment

V. Ghanbarian and M. R. Mohammadizadeh ()

The European Physical Journal B: Condensed Matter and Complex Systems, 2008, vol. 61, issue 3, 309-318

Abstract: Electric-field gradient (EFG) and asymmetry parameter (η) at all oxygen and copper sites of nonsuperconducting PrBa 2 Cu 3 O 7 (Pr123) compound were calculated using the full-potential (linearized)-augmented-plane-wave plus local orbitals method. Exchange and correlation effects were treated by LSDA+U for Cu(3d) and Pr(4f) electrons. The effects of changing screened Coulomb parameters U Pr , U Cu1 , and U Cu2 on the results were individually studied. The calculated EFG of O2 site is close to the EFG of O3 site at variance with the experimental result. It was shown that by increasing superconducting holes in O2 and O3 sites the EFG at these sites increase and vice versa. The most famous theories which have been proposed to explain the suppression of superconductivity in perfect (without any mis-substitution or other defects) Pr123 compound are not consistent with the experimental EFG at O2 and O3 sites. By replacing one Pr atom at the Ba site on unit cell of Pr123 (Pr Ba ), it was shown that Pr Ba mis-substitution reduces the superconducting holes in both O2 and O3 sites and could be responsible for the suppuration of superconductivity in Pr123 samples. It is very probable that the unusual behaviors of experimental EFG at O2 and O3 sites of Pr123 are related to oxygen defects which are produced with Pr Ba mis-substitution. Copyright EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2008

Keywords: 74.25.Jb Electronic structure; 74.72.Bk Y-based cuprates; 71.15.Mb Density functional theory; local density approximation; gradient and other corrections; 76.60.-k Nuclear magnetic resonance and relaxation (search for similar items in EconPapers)
Date: 2008
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DOI: 10.1140/epjb/e2008-00080-6

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