Communications of the ACM
Simulation Reveals Secrets of Exotic Form of Electrons
Scientists have characterized for the first time in a large system of 9,000 atoms in two-dimensional materials the fundamental properties of the quasiparticles called polarons.
Credit: Giustino et al.
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
View Full Article
Abstracts Copyright © 2023 SmithBucklin, Washington, D.C., USA
No entries found