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EFG calculations for Cu2 +  compounds

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Abstract

The electric field gradients at Cu in various binary and ternary Cu2 +  oxides and halides, including several antiferromagnetic parent compounds of high-Tc superconductors, have been calculated with the full-potential linearized augmented plane wave method. The data from NQR are very well reproduced with the inclusion of Coulomb-correlation corrections (U). Not even an approximate agreement is obtained without U. Also many other properties of the 14 solids investigated are well accounted for.

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References

  1. Anisimov, V.I., Zaanen, J., Andersen, O.K.: Band theory and Mott insulators: Hubbard U instead of Stoner I. Phys. Rev. B 44, 943 (1991)

    Article  ADS  Google Scholar 

  2. Blaha, P., Schwarz, K., Madsen, G.K.H., Kvasnicka, D., Luitz, J.: WIEN2k, an Augmented Plane Wave + Local Orbitals Program. Karlheinz Schwarz, TU Wien, Austria (2001)

    Google Scholar 

  3. Perdew, J.P., Burke, S., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865 (1996)

    Article  ADS  Google Scholar 

  4. Czyzyk, M.T., Sawatzki, G.A.: Local-density functional and on-site correlations: the electronic structure of La2CuO4 and LaCuO3. Phys. Rev. B 49, 14211 (1994)

    Article  ADS  Google Scholar 

  5. Anisimov, V.I., Aryasetiawan, F., Lichtenstein, A.I.: First principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA+U method. J. Phys. Condens. Matter 9, 767 (1997)

    Article  ADS  Google Scholar 

  6. Tokura, Y., et al.: Cu-O network dependence of optical charge-transfer gaps and spin-pair excitationsin single-CuO2-layer compounds. Phys. Rev. B 41, 11657 (1989)

    Article  ADS  Google Scholar 

  7. Feng, X.B., Harrison, N.M.: Electronic structure of CaCuO2 from the B3LYP hybrid density functional. Phys. Rev. B 69, 132502 (2004)

    Article  ADS  Google Scholar 

  8. Blaha, P., Schwarz, K., Novak, P.: Electric field gradients in cuprates: does LDA+U give the correct charge distribution? Int. J. Quantum Chem. 101, 550 (2004)

    Article  Google Scholar 

  9. Mila, F., Rice, T.M.: Analysis of magnetic resonance experiments in YBa2Cu3O7. Physica C 157, 561 (1989)

    Article  ADS  Google Scholar 

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Authors and Affiliations

  1. Physics Department, CERN, 1211, Genève, Switzerland

    H. Haas & J. G. Correia

  2. Instituto Tecnologico et Nuclear, Sacavem, Portugal

    H. Haas & J. G. Correia

Authors
  1. H. Haas
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  2. J. G. Correia
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Correspondence to H. Haas.

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Haas, H., Correia, J.G. EFG calculations for Cu2 +  compounds. Hyperfine Interact 176, 9–13 (2007). https://doi.org/10.1007/s10751-008-9610-3

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  • DOI: https://doi.org/10.1007/s10751-008-9610-3

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