Bonding Analysis of BiFeO 3 Substituted by Gd 3 +
نویسنده
چکیده
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. 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.
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تاریخ انتشار 2015