Electronic structure and magnetic properties of Ce5CuPb 3based on ab initio calculations

Abstract

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.