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The Structure of Defects, the Electron Energy-Band Structure, and the Semiconductor–Metal Transition in PrBaCo2O5.5 Cobaltite: Ab Initio PAW Approach

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Abstract

The electronic energy-band structure of the PrBaCo2O5 + δ cobaltite at the oxygen content close to 5.5 are calculated by the first-principle PAW methods. The semiconductor–metal phase transition at 5 + δ = 5.5 is shown to be a result of the transition of cobalt atoms in the octahedral environment from the high-spin to low-spin state. The cause of the appearance of the metallic conduction is an increase in the energy of antibonding eg states of pyramidal cobalt atoms, and, as a result, they are at the Fermi level, thereby determining the metallic character of the system. The effect of a deviation of the oxygen content from 5.5 on the energy-band structure and the conductivity is studied. The semiconductor–metal transition is shown can be observed only in a narrow range of the values of 5 + δ lower 5.5.

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ACKNOWLEDGMENTS

The calculations were performed on clusters URAN at the Institute of Mathematics and Mechanics of the Ural Branch of the Russian Academy of Sciences and ATLAS at the Donostia International Physics Center (DIPC), San Sebastián, España.

The authors are grateful to collaborators of the abovementioned Computing Centers. The authors are grateful to Academician of the Russian Academy of Sciences V.L. Kozhevnikov and B.V. Politov for useful discussions.

Funding

This work was supported by the state budget of the Russian Federation.

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Authors and Affiliations

  1. Institute of Solid-State Chemistry, Ural Branch, Russian Academy of Sciences, 620041, Yekaterinburg, Russia

    V. P. Zhukov

  2. St. Petersburg State University, St. Petrsburg, Russia

    E. V. Chulkov

  3. Dpto. De Polimeros y Materiales Avanzados: Fisica, Quimica y Tecnologia, Facultad de Ciencias Quimicas, Aptdo, 1072, 20018, San Sebastián, España

    E. V. Chulkov

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  1. V. P. Zhukov
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Correspondence to V. P. Zhukov.

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Translated by Yu. Ryzhkov

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Zhukov, V.P., Chulkov, E.V. The Structure of Defects, the Electron Energy-Band Structure, and the Semiconductor–Metal Transition in PrBaCo2O5.5 Cobaltite: Ab Initio PAW Approach. Phys. Solid State 63, 395–404 (2021). https://doi.org/10.1134/S1063783421030197

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