非阻塞I/O
极地的
相图
简并能级
材料科学
密度泛函理论
氧气
图表
曲面(拓扑)
表面能
分压
航程(航空)
相(物质)
凝聚态物理
热力学
化学
物理
计算化学
几何学
量子力学
生物化学
统计
数学
有机化学
催化作用
复合材料
作者
Wei‐Bing Zhang,Bi‐Yu Tang
摘要
Based on density functional theory and thermodynamic model, we compile a phase diagram for the polar NiO(111) surface as a function of temperature and oxygen pressure. The electronic correlation between Ni-3d electrons has also been included in the form of GGA+U method. Consistent with recent experiments, present GGA+U calculation indicates that over a broad range of oxygen partial pressure, the most stable phases are the oxygen and Ni terminated octopolar structures, which are almost degenerate in energy. We also show that the stabilization of the NiO(111) surface goes together with remarkable changes in the geometrical and electronic structure.
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