Polaron-Driven Surface Reconstructions

Michele Reticcioli, Martin Setvin (Korresp. Autor*in), Xianfeng Hao, Peter Flauger, Georg Kresse, Michael Schmid, Ulrike Diebold, Cesare Franchini (Korresp. Autor*in)

Veröffentlichungen: Beitrag in FachzeitschriftArtikelPeer Reviewed

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.

OriginalspracheEnglisch
Aufsatznummer031053
Seitenumfang10
FachzeitschriftPhysical Review X
Jahrgang7
Ausgabenummer3
DOIs
PublikationsstatusVeröffentlicht - 25 Sept. 2017

ÖFOS 2012

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

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