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Simulation Reveals Secrets of Exotic Form of Electrons

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 Isosurface plot of the hole polaron density for bulk h-BN for a 24  24  8 supercell (9,216 atoms).

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
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Abstracts Copyright © 2023 SmithBucklin, Washington, D.C., USA


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