Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 21, Issue 23, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/21/23/236006
Keywords
-
Categories
Funding
- National Natural Science Foundation of China [20671088, 20661026, 20871023, 20831004]
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available