期刊
JOURNAL OF CHEMICAL PHYSICS
卷 130, 期 21, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3146796
关键词
antiferromagnetic materials; bismuth compounds; crystal structure; density functional theory; dielectric function; harmonic generation; magnetic susceptibility; magnetoelectric effects; Monte Carlo methods; multiferroics; Neel temperature; nonlinear optics; spin fluctuations
BiFeO3 has attracted great interest for its multiferroic property. The spontaneous electric polarization, multiferroism, and static magnetoelectric coupling have been widely studied both experimentally and theoretically. Here, in this paper, we report on the effects of magnetic ordering, spin fluctuation, and external magnetic field on the linear dielectric function and second-harmonic generation (SHG) in multiferroic BiFeO3. First, our generalized gradient approximation plus Hubbard U calculations reproduce very well experimental data of linear dielectric function. In the mean time, it is revealed that SHG susceptibilities differ dramatically between antiferromagnetic configuration and ferromagnetic one, which is due to the enhanced contrast in the double-photon resonance absorption. Further Monte Carlo simulation of the coupling between electric order and spin-pair correlation function is presented for the spin fluctuation dependence of SHG. The significant nonlinear optical magnetoelectric effect around the Neel temperature provides novel route to enhancing magnetoelectric coupling in multiferroic materials.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据