范德瓦尔斯力
X射线光电子能谱
密度泛函理论
电子结构
光谱学
材料科学
吸收光谱法
性格(数学)
化学物理
凝聚态物理
结晶学
原子物理学
化学
计算化学
物理
分子
量子力学
核磁共振
数学
几何学
作者
Kexin Li,Mouhui Yan,Yukun Jin,Yichen Jin,Yefei Guo,Elena Voloshina,Yuriy Dedkov
标识
DOI:10.1021/acs.jpclett.2c03492
摘要
The electronic structure of the alloyed transition-metal phosphorus trichalcogenide van der Waals Fe1-xNixPS3 compounds is studied using X-ray absorption spectroscopy and resonant photoelectron spectroscopy combined with intensive density functional theory calculations. Our systematic spectroscopic and theoretical data demonstrate the strong localization of the Fe- and Ni-ions-derived electronic states that leads to the description of the spectroscopic data as belonging simultaneously to Mott-Hubbard and charge-transfer insulators. These findings reveal Fe1-xNixPS3 as unique layered compounds with dual character of the insulating state, pointing to the importance of these results for the description and understanding of the functionality of this class of materials in different applications.
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