Bonding Analysis of BiFeO3Substituted by Gd3+

M. Pugaczowa-Michalska, J. Kaczkowski
2015 Acta Physica Polonica. A  
We present results of rst-principles calculations for Bi5GdFe6O18 compound in idealized the rhombohedral R3c structure for a variety of magnetic ordering. Within DFT+U approach it is found that the insulating ground state with the G-type antiferromagnetic arrangement of Fe sublattice gives a minimal total energy for BiFeO3 substituted by magnetically active Gd 3+ . The Bi5GdFe6O18 compound has nonzero total magnetic moment, which arises from antiparallel spin moments on Fe sites and reduced
more » ... tes and reduced spin moment on Gd. Chemical bonding of the studied compound is analyzed using partial density of states, electron localization function and charge density distribution.
doi:10.12693/aphyspola.127.362 fatcat:m7mauku7fjfx3hrjn5z4zbf7ym