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.
Similar content being viewed by others
References
J. Kondo, Prog. Theor. Phys. 32, 37 (1964)
M.A. Rudeman, C. Kittel, Phys. Rev. 96, 99 (1954)
S. Doniach, Physica B 91, 231 (1977)
J.R. Iglesias, C. Lacroix, B. Coqblin, Phys. Rev. B 56, 11820 (1997)
C. Lacroix, J. Magn. Magn. Mater. 100, 90 (1991)
C. Krellner, N.S. Kini, E.M. Bruning, K. Koch, H. Rosner, M. Nicklas, M. Baenitz, C. Geibel, Phys. Rev. B 76, 104418 (2007)
M. Noorafshan, Z. Nourbakhsh, J. Magn. Magn. Mater 426, 287 (2017)
B.I Zimmer, W. Jeitschko, J.H. Albering, R. Glaum, M. Reehuis, J. Alloys. Compd. 229, 238 (1995)
P. Hohenberg, W. Kohn, Phys. Rev. B 136, 864 (1964)
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)
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)
D. Singh, L. Nordstorm, Planwaves, pseudopotential, and the LAPW method (Springer, Berlin, 1994)
K.M. Wong, S.M. Alay-e-Abbas, Y. Fang, A. Shaukat, Y. Lei, J. Appl. Phys. 114, 034901 (2013)
J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
V.I. Anisimov, I.V. Solovyev, M.A. Korotin, M.T. Czyżyk, G.A. Sawatzky, Phys. Rev. B 48, 16929 (1993)
A.H. MacDonald, W.E. Picket, D.D. Koelling, J. Phys C: Solid State Phys. 13, 2675 (1980)
S.L. Dudarev, G.A. Botton, S.Y. Savrasov, C.J. Humphreys, A.P. Sutton, Phys. Rev. B 57, 1505 (1998)
T. Fujita, T. Suzuki, S. Nishigori, Fujii, J. Sakurai, J. Magn. Magn. Mater 108, 35 (1992)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Noorafshan, M., Nourbakhsh, Z. Density functional investigation of Kondo behavior, electronic structure and magnetic properties of CeRuPO-nano-layer. Eur. Phys. J. B 91, 158 (2018). https://doi.org/10.1140/epjb/e2018-90132-7
Received:
Published:
DOI: https://doi.org/10.1140/epjb/e2018-90132-7