Polarons are quasiparticles that easily form in polarizable materials due to the coupling of
excess electrons or holes with ionic vibrations. These quasiparticles manifest themselves in …

We present a computationally efficient and predictive methodology for modeling the
formation and properties of electron and hole polarons in solids. Through a nonempirical …

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 the semilocal …

We use piecewise-linear functionals to study the polaron energy landscape and hop**
rates in β-Ga 2 O 3, which we adopt as an example of an anisotropic material hosting …

The formation of polarons is a pervasive phenomenon in transition metal oxide compounds,
with a strong impact on the physical properties and functionalities of the hosting materials. In …

Understanding charge-carrier transport in semiconductors is vital to the improvement of
material performance for various applications in optoelectronics and photochemistry. Here …

Polarons are quasiparticles that easily form in polarizable materials due to the coupling of
excess electrons or holes with ionic vibrations. These quasiparticles manifest themselves in …

Particle attachment and neck formation inside TiO2 nanoparticle networks determine
materials performance in sensing, photo-electrochemistry, and catalysis. Nanoparticle necks …

Two (so‐called left and right) variants of N‐centered ensemble density‐functional theory
(DFT) are presented. Unlike the original formulation of the theory, these variants allow for the …

Polycrystalline anatase titanium dioxide has drawn great interest, because of its potential
applications in high-efficiency photovoltaics and photocatalysts. There has been speculation …