Browsing NTNU Open by Author "Zheng, Ya-Shan"
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BEEF-vdW+U method applied to perovskites: thermodynamic, structural, electronic, and magnetic properties
Li, Yang; Zheng, Ya-Shan; Zhu, Yi-An; Sui, Zhi-Jun; Zhou, Xing-Gui; Chen, De; Yuan, Wei-Kang (Journal article; Peer reviewed, 2019)The recently developed BEEF-vdW exchange-correlation method provides a reasonably reliable description of both long-range van der Waals interactions and short-range covalent bonding between molecules and surfaces. However, ... -
Electronic Origin of Oxygen Transport Behavior in La-Based Perovskites: A Density Functional Theory Study
Zheng, Ya-Shan; Zhang, Min; Li, Qian; Zhu, Yi-An; Sui, Zhi-Jun; Chen, De; Zhou, Xing-Gui (Journal article; Peer reviewed, 2019)Understanding the oxygen transport behavior in perovskites is of central importance for tailoring their physical and chemical properties to various practical applications. In this contribution, periodic DFT+U calculations ... -
Insights into hydrogen transport behavior on perovskite surfaces: Transition from the Grotthuss mechanism to the “vehicle” mechanism
Li, Qian; Yin, Qiang; Zheng, Ya-Shan; Sui, Zhi Jun; Zhou, Xinggui; Chen, De; Zhu, Yi-an (Journal article; Peer reviewed, 2019)Hydrogen transport on transition-metal oxides is a shared process in many important physical and chemical changes of interest. In this work, DFT + U calculations have been carried out to explore the mechanism for hydrogen ...