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2012 | 121 | 5-6 | 1182-1184
Article title

Electronic Structure and Magnetic Properties of Ce_5CuPb_3 Based on Ab Initio Calculations

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EN
Abstracts
EN
Ce_5CuPb_3 band structure has been calculated based on two ab initio methods: full potential-linearized augmented plane wave implemented in WIEN2k code and full-potential local-orbital minimum-basis in FPLO code. The calculations were performed with and without spin polarization. Starting from the generalized gradient approximation we additionally tested either an orbital polarization correction and the GGA+U approach with the Coulomb repulsion energies U varied from 0 to 6.7 eV within the Ce 4f electron shell. The calculations confirmed possible antiparallel alignment of the magnetic moments of the cerium atoms in the low temperature phase.
Keywords
EN
Contributors
author
  • Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland
author
  • Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland
author
  • Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland
author
  • Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland
author
  • Faculty of Technical Physics, Poznań University of Technology, Nieszawska 13a, 60-965 Poznań, Poland
References
  • 1. L.D. Gulaj, J. Stępień-Damm, M. Wołcyrz, J. Alloys Comp. 319, 148 (2001)
  • 2. V.H. Tran, M. Gamża, A. Ślebarski, J. Jarmulska, W. Miiller, J. Solid State Chem. 180, 2756 (2007)
  • 3. V.H. Tran, J. Jarmulska, W. Miiller, Mater. Sci. Poland 25, 327 (2007)
  • 4. P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, J. Luitz, WIEN2k_7.3, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties, Karlheinz Schwarz, Techn. Universität Wien, Austria 2007
  • 5. FPLO code by K. Köpernik, H. Eschrig, Phys. Rev. B 59, 1743 (1999); http://www.fplo.de
  • 6. P. Hohenberg, W. Kohn, Phys. Rev. 136, B864 (1964)
  • 7. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
  • 8. A.H. MacDonald, W.E. Pickett, D.D. Koelling, J. Phys C: Solid State Phys. 13, 2675 (1980)
  • 9. V.I. Anisimov, I.V. Solovyev, M.A. Korotin, M.T. Czyzyk, G.A. Sawatzky, Phys. Rev. B 48, 16929 (1993)
  • 10. M.S.S. Brooks, Physica B 130, 6 (1985)
  • 11. O. Eriksson, B. Johansson, M.S.S. Brooks, J. Phys. C 1, 4005 (1989)
  • 12. P. Blöchl, O. Jepsen, O.K. Andersen, Phys. Rev. B 49, 16223 (1994)
  • 13. D. van der Marel, G.A. Sawatzky, Phys. Rev. B 37, 10674 (1988)
Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv121n5-6p58kz
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