Density Functional Theory Study on How Electron Spin Configuration of Co3+ Ion Affects the Structure and Magnetism of Co-Doped Bismuth Ferrite

作者：Ricinschi Dan^*

来源：Japanese Journal of Applied Physics, 2013, 52(9): UNSP 09KB01.

DOI：10.7567/JJAP.52.09KB01

In this paper, we use first-principles calculations carried out under the density functional theory for probing ways to enhance the magnetization of materials from BiFeO3 (BFO) family while preserving robust ferroelectricity. In addition to analyzing ferrimagnetic arrangements of B-site magnetic ions with different magnetic moments (Fe3+ and Co3+) in BFO-based supercells, we have also studied the impact of various electronic configurations (high-spin, low-spin, intermediate-spin) of Co3+ ion on crystal structure, ferroelectricity and magnetism of such systems. Our results suggest that tetragonal Co-doped BFO (BFCO) compounds with low-spin and intermediate-spin electronic configuration of Co have robust coupling between the spontaneous polarization and magnetic degrees of freedom. Furthermore, we have found an additional route to enhance the magnetization of tetragonal BFCO compounds with Co3+ in intermediate spin state, while remaining coupled to ferroelectric degrees of freedom, namely by inducing a ferrimagnetic-to-ferromagnetic phase transition.

• 出版日期2013-9