Polaron-Driven Surface Reconstructions
- Author(s)
- Michele Reticcioli, Martin Setvin, Xianfeng Hao, Peter Flauger, Georg Kresse, Michael Schmid, Ulrike Diebold, Cesare Franchini
- Abstract
Geometric and electronic surface reconstructions determine the physical and chemical properties of surfaces and, consequently, their functionality in applications. The reconstruction of a surface minimizes its surface free energy in otherwise thermodynamically unstable situations, typically caused by dangling bonds, lattice stress, or a divergent surface potential, and it is achieved by a cooperative modification of the atomic and electronic structure. Here, we combined first-principles calculations and surface techniques (scanning tunneling microscopy, non-contact atomic force microscopy, scanning tunneling spectroscopy) to report that the repulsion between negatively charged polaronic quasiparticles, formed by the interaction between excess electrons and the lattice phonon field, plays a key role in surface reconstructions. As a paradigmatic example, we explain the (1 × 1) to (1 × 2) transition in rutile TiO
2ð110Þ.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Technische Universität Wien, Yanshan University, Center for Computational Materials Science, CMS
- Journal
- Physical Review X
- Volume
- 7
- No. of pages
- 10
- ISSN
- 2160-3308
- DOI
- https://doi.org/10.1103/PhysRevX.7.031053
- Publication date
- 09-2017
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103009 Solid state physics, 103015 Condensed matter, 103025 Quantum mechanics, 103036 Theoretical physics
- Keywords
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/polarondriven-surface-reconstructions(26c7ae48-f46c-4d53-8bb4-950b42588cb7).html