4 datasets found

Through the use of the piecewise-linearity condition of the total energy, we correct the self-interaction for the study of polarons by constructing nonempirical functionals at...

We use piecewise-linear functionals to study the polaron energy landscape and hopping rates in 𝜷-Ga₂O₃, which we adopt as an example of an anisotropic material hosting multiple...

We study the nature of excess electrons in CsPbBr3 and identify several single and double polaronic states. We emphasize the importance of proper inclusion of the...

We determine the transition levels of electron and hole polarons at the BiVO4–water interface through thermodynamic integration within a hybrid functional scheme, thereby...