We investigate the polaron transport in V₂O₅ using Density Functional Theory (DFT)+U. The Bond Distortion Method (BDM) is utilized to help stabilize an excess electron as a self-trapped polaron. The polaron hopping on a linearly interpolated pathway between two trapping sites is evaluated by Landau–Zener equations with parameters extracted using a model Hamiltonian and DFT ground state energies. The polaronic contribution of the electronic mobility is obtained from the Einstein relation and compared to experimental data. The influence of the Hubbard U correction used in DFT+U on both the polaron static and dynamic properties has also been studied.

我们使用密度泛函理论 (DFT)+U研究了 V ₂ O ₅中的极化子传输。键畸变法 (BDM) 用于帮助将多余的电子稳定为自陷极化子。两个捕获位点之间的线性插值路径上的极化子跳跃由 Landau-Zener 方程评估，其参数使用模型哈密顿量和 DFT 基态能量提取。电子迁移率的极化子贡献是从爱因斯坦关系中获得的，并与实验数据进行比较。还研究了 DFT+U 中使用的 Hubbard U 校正对极化子静态和动态特性的影响。