Eur. Phys. J. B (2018) 91: 158
https://doi.org/10.1140/epjb/e2018-90132-7

Regular Article

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

Department of Physics, Faculty of Sciences, University of Isfahan, Isfahan, Iran

^a e-mail: z.nourbakhsh@sci.ui.ac.ir

Received: 5 March 2018
Published online: 9 July 2018

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.