论文标题
cual $ _ {2} $ o $ $ _ {4} $的结构稳定性在压力下
Structural stability of CuAl$_{2}$O$_{4}$ under pressure
论文作者
论文摘要
CUAL $ _ {2} $ o $ _ {4} $的结构属性，最近有人认为，在旋转轨道耦合的情况下，在高达6 GPA的压力下，研究了对Jahn-Teller扭曲的不寻常抑制。 X射线粉末衍射实验的分析表明，Cual $ _ {2} $ o $ $ _ {4} $变得不稳定并分解在Cuo和Al $ _ {2} $ o $ $ $ $ _ {3} $时，压力$ \ sim $ \ sim $ 6 gpa和温度$ \ sim $ \ sim $ 1000 K.由强烈的Jahn Teller扭曲CuO的（相对）较大的可压缩性驱动。
Structural properties of CuAl$_{2}$O$_{4}$, which was recently argued to show unusual suppression of the Jahn-Teller distortions by the spin-orbit coupling, are investigated under pressures up to 6 GPa. Analysis of X-ray powder diffraction experiments shows that CuAl$_{2}$O$_{4}$ gets unstable and decomposes onto CuO and Al$_{2}$O$_{3}$ at pressures $\sim$ 6 GPa and temperature $\sim$ 1000 K. This finding is complemented by the DFT+U+SOC calculations, which demonstrate that this instability is partially driven by a (relatively) large compressibility of strongly Jahn-Teller distorted CuO.
