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

• Authors: M. Werwiński , A. Szajek , P. Leśniak , W. Malinowski , M. Stasiak
• Languages of publication: 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

71.20.-b; 75.25.-j

Discipline

• 71.20.-b: Electron density of states and band structure of crystalline solids
• 75.25.-j: Spin arrangements in magnetically ordered materials (including neutron and spin-polarized electron studies, synchrotron-source x-ray scattering, etc.)(for devices exploiting spin polarized transport, see 85.75.-d)

• Journal: Acta Physica Polonica A
• Year: 2012
• Volume: 121
• Issue: 5-6
• Pages: 1182-1184

Dates

published

2012-05

Contributors

author

M. Werwiński

• Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland

author

A. Szajek

• Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland

author

P. Leśniak

• Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland

author

W. Malinowski

• Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland

author

M. Stasiak

• Faculty of Technical Physics, Poznań University of Technology, Nieszawska 13a, 60-965 Poznań, Poland

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Identifiers

DOI

10.12693/APhysPolA.121.1182