论文标题
稀土镍的光谱
Optical spectra of rare-earth nickelates
论文作者
论文摘要
基于从第一原理DFT计算获得的电子带结构，计算了Yttrium和Neododymium Nickelates的光学光谱。我们表明结果与可用的实验数据相同。我们阐明了第一个峰的起源的电子过渡，强调了从先前模型中忽略的T2G状态转变的重要作用。我们讨论了光谱从小到大稀土阳离子的演变，并将电子带结构的变化变化。
Based on the electronic band structure obtained from first principles DFT calculations, the opticalspectra of yttrium and neodymium nickelates are computed. We show that the results are in fairagreement with available experimental data. We clarify the electronic transitions at the origin of thefirst two peaks, highlighting the important role of transitions from t2g states neglected in previousmodels. We discuss the evolution of the optical spectra from small to large rare-earth cations andrelate the changes to the electronic band structure.
