![[article image]](https://cacm.acm.org/system/assets/0004/5151/032423_Giustino_et_al_polaron.large.jpg?1679679293&1679679293 "Isosurface plot of the hole polaron density for bulk h-BN for a 24 × 24 × 8 supercell (9,216 atoms).")
University of Texas at Austin (UT Austin) researchers have for the first time mapped polarons, quasiparticles consisting of an electron and its surrounding distortions of atoms in a crystal lattice. through supercomputer simulations.
The map identifies the two-dimensional (2D) materials and conditions in which polarons are found and their characteristics.
The researchers developed a generalized model of polarons in 2D materials using atomically thin crystal monolayers of hexagonal boron nitride on graphene as a case study.
They also developed EPW, an open-source Fortran and message passing interface code that calculates properties related to electron-phonon interaction using Density-Functional Perturbation Theory and Maximally Localized Wannier Functions.
From Texas Advanced Computing Center
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Abstracts Copyright © 2023 SmithBucklin, Washington, D.C., USA
