Ab initio prediction of coexistence of ferrimagnetism and ferroelectricity in rhombohedral Bi2FeNiO6

作者：Feng Hongjian^*

来源：Physica B: Condensed Matter , 2010, 405(10): 2470-2473.

DOI：10.1016/j.physb.2010.03.011

• Multiferroics
• Density functional theory
• Bi2FeNiO6

First-principles calculations within local spin density approximation (LSDA)+U show that Bi2FeNiO6, as a potential multiferroic, possess ferrimagnetization as large as 1.86 mu(B) per formula unit with a relatively higher magnetic ordering temperature and a spontaneous polarization of 23.05 mu C/cm(2) caused mainly by the ferroelectric distortions of stereochemically active lone pair of Bi-6s(2). In view of the orbital-resolved density of states (ODOS) of the Fe-3d and Ni-3d states, Fe and Ni experience charge disproportionation, as 2M(3+) > Fe3-delta + Ni3+delta, in Bi2FeNiO6 in the rhombohedral phase.

• 出版日期2010-5-15