Density functional investigation of Kondo behavior, electronic structure and magnetic properties of CeRuPO-nano-layer
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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.
- 10.P.Blaha, K.Schwarz, G. Madsen, D. Kvasnicka, J. Luitz, WIEN2K: an augmented plane wave plus local orbitals program for calculating crystal properties (Vienna University of Technology, Vienna, 2001) Google Scholar
- 11.P. Blaha, K. Schwarz, J. Luitz, WIEN2K97: a full potential linearized augmented plane wave package for calculating crystal properties (Karlheinz Schwarz, Tech, Universitat Wien, Austria, 1999) Google Scholar
- 12.D. Singh, L. Nordstorm, Planwaves, pseudopotential, and the LAPW method (Springer, Berlin, 1994) Google Scholar