Constrained Density Functional Theory Plus the Hubbard U Correction Approach for the Electronic Pola

• 作 者: Yue-Chao Wang Hong Jiang
• 机 构: Beijing National Laboratory for Molecular Sciences,Institute of Theoretical and Computational Chem-i
• 出 处: 化学物理学报（英文版）
• 发表日期: 2021年5期
• 关键词: Small polaron Constrained density functinal theory Density functional theory the

The formation and migration of polarons have important influences on physical and chemical properties of transition metal ox-ides.Density functional theory plus the Hubbard U correction(DFT+U)and con-strained density functional theory(cDFT)are often used to obtain the transfer prop-erties for small polarons.In this work we have implemented the cDFT plus the Hub-bard U correction method in the projector augmented wave(PAW)framework,and applied it to study polaron transfer in the bulk phases of TiO2.We have confirmed that the parameter U can have significant impact on theoretical prediction of polaronic properties.It was found that using the Hubbard U calculated by the cDFT method with the same orbital projection as used in DFT+U,one can obtain theoretical prediction of polaronic properties of rutile and anatase phases of TiO2 in good agreement with experiment.This work indi-cates that the cDFT+U method with consistently evaluated U is a promising first-principles approach to polaronic properties of transition metal oxides without empirical input.