Search

Polarons, that is, charge carriers correlated with lattice deformations, are ubiquitous quasiparticles in semiconductors, and play an important role in electrical conductivity. To date most theoretical studies of so-called large polarons, in which the lattice can be considered as a continuum, have focused on the original Fr\"ohlich model: a simple (non-degenerate) parabolic isotropic electronic band coupled to one dispersionless longitudinal optical phonon branch. The Fr\"ohlich model allows one to understand characteristics such as polaron formation energy, radius, effective mass and mobility. Real cubic materials, instead, have electronic band extrema that are often degenerate or anisotropic and present several phonon modes. In the present work, we address such issues. We keep the continuum hypothesis inherent to the large polaron Fr\"ohlich model, but waive the isotropic and non-degeneracy hypotheses, and also include multiple phonon branches. For polaron effective masses, working at the lowest order of perturbation theory, we provide analytical results for the case of anisotropic electronic energy dispersion, with two distinct effective masses (uniaxial) and numerical simulations for the degenerate 3-band case, typical of III-V and II-VI semiconductor valence bands. We also deal with the strong-coupling limit, using a variational treatment: we propose trial wavefunctions for the above-mentioned cases, providing polaron radii and energies. Then, we evaluate the polaron formation energies, effective masses and localisation lengths using parameters representative of a dozen II-VI, III-V and oxide semiconductors, for both electron and hole polarons...In the non-degenerate case, we compare the perturbative approach with the Feynman path integral approach in characterisizing polarons in the weak coupling limit..., Comment: 18 pages, 10 figures in main text; 11 pages, 1 figure in supplementary material

Data to accompany the article "Phonon anharmonicity, lifetimes, and thermal transport in CH3NH3PbI3 from many-body perturbation theory". The data includes a set of input files for the Vienna Ab initio Simulation Package (VASP) electronic-structure code, together with input and output files for the Phonopy and Phono3py packages used to set up and post-process the lattice-dynamics calculations.