论文标题
kagf3钙钛矿的晶格动力学，独特的1D抗fiferromagnet
Lattice dynamics of KAgF3 perovskite, unique 1D antiferromagnet
论文作者
论文摘要
使用GGA+U和HSE06框架的理论DFT计算启用了振动模式分配和部分（原子）声子DOS在Kagf3 Perovskite中确定，这是一种低维磁性氟化（II）。 KAGF3光谱中的十二个频段分配给IR活性或拉曼活跃模式，与实验值（R2> 0.997）达到了很好的相关性。低温拉曼的测量表明，在230 K处的有趣的自旋 - 旋转相变是一个订单端的跃迁，并且不会强烈影响材料的振动结构。
Theoretical DFT calculations using GGA+U and HSE06 frameworks enabled vibrational mode assignment and partial (atomic) phonon DOS determination in KAgF3 perovskite, a low-dimensional magnetic fluoroargentate(II). Twelve bands in the spectra of KAgF3 were assigned to either IR active or Raman active modes, reaching very good correlation with experimental values (R2>0.997). Low-temperature Raman measurements indicate that the intriguing spin-Peierls-like phase transition at 230 K is an order-disorder transition and it does not strongly impact the vibrational structure of the material.
