纤锌矿晶体结构
材料科学
密度泛函理论
价(化学)
电子结构
光谱学
光电发射光谱学
角分辨光电子能谱
结合能
电子能带结构
X射线光电子能谱
凝聚态物理
分子物理学
原子物理学
核磁共振
物理
化学
计算化学
锌
量子力学
冶金
作者
P. D. C. King,T. D. Veal,André Schleife,J. Zúñiga‐Pérez,Bernard Martel,P. H. Jefferson,F. Fuchs,V. Muñoz‐Sanjosé,F. Bechstedt,C. F. McConville
出处
期刊:Physical Review B
[American Physical Society]
日期:2009-05-12
卷期号:79 (20)
被引量:139
标识
DOI:10.1103/physrevb.79.205205
摘要
The valence-band density of states of single-crystalline rock-salt CdO(001), wurtzite $c$-plane ZnO, and rock- salt MgO(001) are investigated by high-resolution x-ray photoemission spectroscopy. A classic two-peak structure is observed in the VB-DOS due to the anion $2p$-dominated valence bands. Good agreement is found between the experimental results and quasi-particle-corrected density-functional theory calculations. Occupied shallow semicore $d$ levels are observed in CdO and ZnO. While these exhibit similar spectral features to the calculations, they occur at slightly higher binding energies, determined as 8.8 eV and 7.3 eV below the valence band maximum in CdO and ZnO, respectively. The implications of these on the electronic structure are discussed.
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