Polaron-Driven Surface Reconstructions

Autor(en)

Michele Reticcioli, Martin Setvin, Xianfeng Hao, Peter Flauger, Georg Kresse, Michael Schmid, Ulrike Diebold, Cesare Franchini

Abstrakt

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(en)

Computergestützte Materialphysik

Externe Organisation(en)

Technische Universität Wien, Yanshan University, Center for Computational Materials Science, CMS

Journal

Physical Review X

Band

7

Anzahl der Seiten

10

ISSN

2160-3308

DOI

https://doi.org/10.1103/PhysRevX.7.031053

Publikationsdatum

09-2017

Peer-reviewed

Ja

ÖFOS 2012

103009 Festkörperphysik, 103015 Kondensierte Materie, 103025 Quantenmechanik, 103036 Theoretische Physik

Schlagwörter

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/26c7ae48-f46c-4d53-8bb4-950b42588cb7