Electronic Structure and Magnetic Properties of Ce5CuPb3 Based on Ab Initio Calculations |
| M. Werwiński a, A. Szajeka, P. Leśniak a, W.L. Malinowski a and M. Stasiak b
aInstitute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland bFaculty of Technical Physics, Poznań University of Technology, Nieszawska 13a, 60-965 Poznań, Poland |
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| Ce5CuPb3 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. |
| DOI: 10.12693/APhysPolA.121.1182 PACS numbers: 71.20.-b, 75.25.-j |