The formation and migration of polarons have important influences on physical and chemical properties of transition metal oxides.Density functional theory plus the Hubbard U correction(DFT+U)and constrained density fu...The formation and migration of polarons have important influences on physical and chemical properties of transition metal oxides.Density functional theory plus the Hubbard U correction(DFT+U)and constrained density functional theory(cDFT)are often used to obtain the transfer properties for small polarons.In this work we have implemented the cDFT plus the Hubbard U correction method in the projector augmented wave(PAW)framework,andapplied it to study polaron transfer in the bulk phases of TiO_(2).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 TiO_(2) in good agreement with experiment.This work indicates 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.展开更多
基金supported by the National Natural Science Foundation of China (No.21873005 and No.21911530231)High-Performance Computing Platform of Peking University
文摘The formation and migration of polarons have important influences on physical and chemical properties of transition metal oxides.Density functional theory plus the Hubbard U correction(DFT+U)and constrained density functional theory(cDFT)are often used to obtain the transfer properties for small polarons.In this work we have implemented the cDFT plus the Hubbard U correction method in the projector augmented wave(PAW)framework,andapplied it to study polaron transfer in the bulk phases of TiO_(2).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 TiO_(2) in good agreement with experiment.This work indicates 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.
