Bonding Analysis of BiFeO3 Substituted by Gd3+
M. Pugaczowa-Michalska and J. Kaczkowski
Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 PoznaƄ, Poland
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We present results of first-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 Gd3+. The Bi5GdFe6O18 compound has nonzero total magnetic moment, which arises from antiparallel spin moments on Fe sites 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
PACS numbers: 71.15.Mb, 71.20.-b, 71.20.Nr, 77.84.Bw