✦ LIBER ✦

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

✍ Scribed by Hongjian Feng

Book ID: 103888183
Publisher: Elsevier Science
Year: 2010
Tongue: English
Weight: 361 KB
Volume: 405
Category: Article
ISSN: 0921-4526
DOI: 10.1016/j.physb.2010.03.011

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✦ Synopsis

First-principles calculations within local spin density approximation (LSDA) + U show that Bi 2 FeNiO 6 , as a potential multiferroic, possess ferrimagnetization as large as 1:86m B per formula unit with a relatively higher magnetic ordering temperature and a spontaneous polarization of 23:05 mC=cm 2 caused mainly by the ferroelectric distortions of stereochemically active lone pair of Bi-6s 2 . In view of the orbitalresolved density of states (ODOS) of the Fe-3d and Ni-3d states, Fe and Ni experience charge disproportionation, as 2M 3 þ 4 Fe 3Àd þ Ni 3 þ d , in Bi 2 FeNiO 6 in the rhombohedral phase.

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