在磁铁 (Fe3O4) 中,压力诱导的晶体结构和旋转状态转换
Sheng Ju1, Tian-Yi Cai, Hai-Shuang Lu
1Department of Physics and Jiangsu Key Laboratory of Thin Films, Soochow University, Suzhou 215006, PR China. jusheng@suda.edu.cn
Journal of the American Chemical Society
|July 25, 2012
概括
高压显著改变了磁铁 (Fe) 的磁性和结构性质. 确定了新的高压阶段,解释了实验结果,并暗示了磁铁在地球下层地幔中的存在.
科学领域:
- 凝聚物质物理学 凝聚物质物理学
- 材料科学 材料科学 材料科学
- 地质物理学 地质物理学
背景情况:
- 高压对于过渡金属氧化物中出现的现象至关重要.
- 磁铁 (Fe ((3) O ((4)) 在高压下的行为仍然不清楚,特别是它的晶体结构.
- 在相关的系统中,格子,电荷,轨道和旋转的相互作用是压力敏感的.
研究的目的:
- 使用第一原理计算,研究Fe(3) O(4) 中的压力诱导的相变.
- 澄清磁铁的有争议的高压晶体结构.
- 解释高度压缩的Fe(3) O(4) 的观察到的结构和磁性特性.
主要方法:
- 第一个原则密度函数理论计算.
- 压力诱导的结构转变的分析.
- 研究磁矩和Fe3d轨道占用变化.
主要成果:
- 确定了连续的结构转变:Fd3[组合直线]m到Pbcm (在29.7GPa) 然后到Bbmm (在65.1GPa).
- 在进入高压阶段时,观察到净磁矩急剧下降.
- 由于Fe3d轨道再分配和晶体场变化,有限磁矩超过65.1GPa的确定的恢复.
结论:
- 精确确定的Fe(3) O(4) 的高压结构相.
- 解释了在压缩下结构和磁性特性的实验观测.
- 暗示在地球下层地幔中存在高度磁化的磁铁.
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