Projekte pro Jahr
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.
Originalsprache | Englisch |
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Aufsatznummer | 031053 |
Seitenumfang | 10 |
Fachzeitschrift | Physical Review X |
Jahrgang | 7 |
Ausgabenummer | 3 |
DOIs | |
Publikationsstatus | Veröffentlicht - 25 Sept. 2017 |
ÖFOS 2012
- 103009 Festkörperphysik
- 103015 Kondensierte Materie
- 103025 Quantenmechanik
- 103036 Theoretische Physik
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- 2 Abgeschlossen
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POLOX: Polaronen in Oxiden: ab-initio u. Modell-Hamilton-Operatoren
1/05/16 → 30/04/19
Projekt: Forschungsförderung
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ViCoM II: Vienna Computational Materials Laboratory
Süss, D., Kresse, G., Held, K., Verstraete, F., Burgdorfer, J., Mauser, N., Blaha, P., Mohn, P., Podloucky, R., Dellago, C. & Resch, A.
1/06/10 → 30/06/19
Projekt: Forschungsförderung
Aktivitäten
- 3 Vortrag
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Effects of Polarons on TiO2 Surface
Michele Reticcioli (Vortragende*r)
22 Jan. 2018Aktivität: Vorträge › Vortrag › Science to Science
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Polaron-mediated surface reconstruction in TiO2
Michele Reticcioli (Vortragende*r)
20 Apr. 2017Aktivität: Vorträge › Vortrag › Science to Science
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Polaron-mediated surface reconstruction in the reduced Rutile TiO 2 (110) surface
Michele Reticcioli (Vortragende*r)
20 März 2017Aktivität: Vorträge › Vortrag › Science to Science