离域电子
电子结构
密度泛函理论
物理
性格(数学)
费米能级
费米面
电子能带结构
电子
材料科学
原子物理学
结晶学
凝聚态物理
分子物理学
几何学
化学
量子力学
数学
作者
Damir Pinek,Takahiro Ito,Masashi Ikemoto,Masashi Nakatake,T. Ouisse
出处
期刊:Physical review
[American Physical Society]
日期:2018-07-16
卷期号:98 (3)
被引量:9
标识
DOI:10.1103/physrevb.98.035120
摘要
We report an experimental and theoretical study of the electronic band structure and Fermi surfaces (FSs) of ${\mathrm{V}}_{2}\mathrm{AlC}$ single crystals using angle-resolved photoemission spectroscopy and density functional theory (DFT) calculations. We provide evidence of the existence of equivalent, complex hole FSs with a nearly tubular form along the $c$ axis, and of an intricate electron FS exhibiting tubes parallel to $c$ connected to one another by smaller tubes with axes parallel to the $ab$ plane. The electron FS thus exhibits a small delocalization along the $c$ axis. The local orbital character of each observed band is experimentally and theoretically assessed. DFT calculations show an excellent agreement with experiment. We also report the observation of an unstable surface state.
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