[Zurück]

M. Reticcioli, U. Diebold, G. Kresse, C. Franchini:
"Small polarons in transition metal oxides";
in: "Book Chapter in: Handbook of Materials Modeling", Vol. 2; herausgegeben von: edited by Sindey Yip and Wanda Andreoni; Springer Nature Switzerland AG, 2019, S. 01 - 39.

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 its original formulation, the polaron problem considers
a single charge carrier in a polar crystal interacting with its surrounding lattice.
Depending on the spatial extension of the polaron quasiparticle, originating from
the coupling between the excess charge and the phonon field, one speaks of small
or large polarons. This chapter discusses the modeling of small polarons in real
materials, with a particular focus on the archetypal polaron material TiO2. After
an introductory part, surveying the fundamental theoretical and experimental
aspects of the physics of polarons, the chapter examines how to model small
polarons using first-principles schemes in order to predict, understand, and
interpret a variety of polaron properties in bulk phases and surfaces. Following
the spirit of this handbook, different types of computational procedures and
prescriptions are presented with specific instructions on the setup required to
model polaron effects.

http://dx.doi.org/10.1007/978-3-319-50257-1_52-1

http://doi.org/10.1007/978-3-319-50257-1_52-1