Regression model for stabilization energies associated with anion ordering in perovskite-type oxynit

• 作 者: Masanori Kaneko Mikiya Fujii T
• 机 构: DepartmentofChemicalSystemEngineering,CenterforEnergy&,EnvironmentalScience
• 出 处: 能源化学:英文版
• 发表日期: 2019年9期
• 关键词: Machine learning TOTAL energy Bandgap Local ANION ORDERING Density FUNCTIONAL th
• 基金项目: The work was financially supported by Grants-in-Aid for Scientific Research (A)(no.16H02417),Young Scientists (A)(no.15H05494) from the Japan Society for the Promotion of Science (JSPS),partly support

Certain perovskite-type oxynitrides have bandgaps suitable for renewable hydrogen production via photocatalytic and photoelectrochemical water splitting under visible light.Understanding the ordering of oxide and nitride anions in these materials is impor