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Density functional investigation of Kondo behavior, electronic structure and magnetic properties of CeRuPO-nano-layer

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  • Maryam Noorafshan

    (University of Isfahan)

  • Zahra Nourbakhsh

    (University of Isfahan)

Abstract

In this study, Kondo behavior, electronic structure and magnetic properties of CeRuPO-nano-layer are investigated using the first principles calculations. The calculations are performed by employing the full potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). These properties are calculated in the presence of spin-orbit interaction. The exchange-correlation interaction is calculated within generalized gradient approximation (GGA). In addition, the GGA+U approach (where U is the Hubbard correlation term) is also employed to improve treatment of the f-electrons. The calculated partial electron density of states demonstrates that the hybridization between Ce-4f and Ru-5d orbitals and consequently Kondo effect changes at the surface of the CeRuPO-nano-layer compared to the bulk. The results show that due to the weaker Kondo effect at the surface of CeRuPO-nano-layer, the magnetic moment of Ce atoms enhances and the effective mass of the conduction electron reduces.

Suggested Citation

  • Maryam Noorafshan & Zahra Nourbakhsh, 2018. "Density functional investigation of Kondo behavior, electronic structure and magnetic properties of CeRuPO-nano-layer," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 91(7), pages 1-5, July.
    • Handle: RePEc:spr:eurphb:v:91:y:2018:i:7:d:10.1140_epjb_e2018-90132-7
    DOI: 10.1140/epjb/e2018-90132-7
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    Computational Methods;

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