密度泛函理论
扫描隧道显微镜
材料科学
过渡金属
曲面(拓扑)
氧气
曲面重建
化学稳定性
相(物质)
相变
理论(学习稳定性)
热力学
物理化学
凝聚态物理
物理
纳米技术
化学
量子力学
几何学
计算机科学
数学
机器学习
催化作用
生物化学
作者
Fengmiao Li,Zhiming Wang,Sheng Meng,Yongbao Sun,Jinlong Yang,Qinlin Guo,Jiandong Guo
标识
DOI:10.1103/physrevlett.107.036103
摘要
The surface reconstruction of SrTiO3(110) is studied with scanning tunneling microscopy and density functional theory (DFT) calculations. The reversible phase transition between (4×1) and (5×1) is controlled by adjusting the surface metal concentration [Sr] or [Ti]. Resolving the atomic structures of the surface, DFT calculations verify that the phase stability changes upon the chemical potential of Sr or Ti. In particular, the density of oxygen vacancies is low on the thermodynamically stabilized SrTiO3(110) surface.
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