Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1812604 | Physica B: Condensed Matter | 2010 | 4 Pages |
Abstract
First-principles calculations on the electronic and magnetic properties of TlNiO3 reveal that the antiferromagnetic structure with the insulating ground state is more stable than other possible configurations in the monoclinic structure. The band gap of the antiferromagnetic insulating ground state is predicted to be 0.18 eV. The spin magnetic moments of Ni(1) and Ni(2) ions are about ±1.62 and ±0.92μB, respectively. The differing chemical environments between the two Ni positions as well as charge disproportionation effect result in unequal magnetic moments for adjacent Ni atoms in the monoclinic TlNiO3.
Keywords
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Zhi-Li Zhu, Jin-Hua Gu, Yu Jia, Xing Hu,