Density functional investigation of Kondo behavior, electronic structure and magnetic properties of CeRuPO-nano-layer
Department of Physics, Faculty of Sciences, University of Isfahan,
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Published online: 9 July 2018
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.
Key words: Computational Methods
© EDP Sciences / Società Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature, 2018