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- W2330356078 abstract "The mobility of electron small polarons in hematite, $ensuremath{alpha}$-${text{Fe}}_{2}$${text{O}}_{3}$, is calculated by density functional theory within the generalized gradient approximation including Hubbard $U$ corrections. Our work goes beyond previous computational investigations of this system by computing both the prefactor and activation energies for adiabatic polaron transport. The results obtained using a Hubbard $U$ value of 4.3 eV yield a calculated value of the room-temperature basal plane mobility of 0.009 S*${text{cm}}^{2}$/s, which compares to within an order of magnitude with experimental measurements. Further, the values of the electronic-coupling parameter in the Marcus theory for small-polaron transport are estimated from DFT$phantom{rule{0.16em}{0ex}}+phantom{rule{0.16em}{0ex}}U$ calculations of the defect energy levels in the stable and saddle-point configurations. Our results predict an adiabatic polaron transfer, in good agreement with previous wave function based calculations." @default.
- W2330356078 created "2016-06-24" @default.
- W2330356078 creator A5000868233 @default.
- W2330356078 creator A5021763131 @default.
- W2330356078 creator A5036265708 @default.
- W2330356078 creator A5036541498 @default.
- W2330356078 date "2014-06-11" @default.
- W2330356078 modified "2023-10-15" @default.
- W2330356078 title "Density functional theory based calculation of small-polaron mobility in hematite" @default.
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- W2330356078 doi "https://doi.org/10.1103/physrevb.89.245115" @default.
- W2330356078 hasPublicationYear "2014" @default.
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