期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 21, 期 23, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/21/23/236006
关键词
-
资金
- National Natural Science Foundation of China [20671088, 20661026, 20871023, 20831004]
Based on density functional theory, we systematically studied the electronic and magnetic properties of the real experimental structural phase BiCrO3 with the space group C2/c. It is found that the ground state is a moderately correlated Mott-Hubbard insulator with G-type antiferromagnetic structure, which is in agreement with the experimental observations. The magnetism can be qualitatively understood in terms of the superexchange mechanism via Cr1(t(2g))-O 2p-Cr-2(t(2g)). Moreover, the total energies calculated for various magnetic orderings lead to an estimate of the magnetic interaction constants.
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