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Electrostatic lattice coefficients and binding energy of orthorhombic La2-x Sr x CuO4

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Zeitschrift für Physik B Condensed Matter

Abstract

Three valency models for orthorhombic La2-x Sr x CuO4 were investigated for increasing Sr concentrationsx (0≤x≤0.21): 1. Cu2+→Cu3+, 2. apex O2−→O− and 3. in-plane O2−→O−. All calculations were done by using structural parameters valid for the temperature range from 10 to 22 K. We thereby calculated the electrostatic interaction energy which, next to ionization potentials and electron affinities, comprises a major of the binding energyE B of crystals. Second-order effects were accounted for by calculating the strength of ionic dipole moments induced by crystal electric fields at relevant lattice sites. Their largest strengths are comparable to the dipole moment of the water molecule. Three out of five dipoles in La2-x Sr x CuO4 vanish during the transition from the orthorhombic to the tetragonal phase. The binding energy differences between the different models suggest that the system is in a state of model 1. However, the differences are very small, being in the order of 0.3 to 0.76 eV atx=0.13.

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Author notes

  1. Rainer Rudert

    Present address: Bundesanstalt für Materialprüfung und-forschung, Rudower Chaussee 5, D-12489, Berlin, Germany

Authors and Affiliations

  1. Ingenieurbüro für Solartechnik, Offenbacher Strasse 7, D-14197, Berlin, Germany

    Mario Birkholz

  2. Max-Planck-Institut für Kolloid- und Grenzflächenforschung, Rudower Chaussee 5, D-12489, Berlin, Germany

    Rainer Rudert

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  1. Mario Birkholz
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Birkholz, M., Rudert, R. Electrostatic lattice coefficients and binding energy of orthorhombic La2-x Sr x CuO4 . Z. Physik B - Condensed Matter 97, 7–16 (1995). https://doi.org/10.1007/BF01317582

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