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Polaron with Quadratic Electron-phonon Interaction
Stefano Ragni, Thomas Hahn, Zhongjin Zhang +9
We present the first numerically exact study of a polaron with quadratic coupling to the oscillator displacement, using two alternative methodological developments. Our results cov…
Quantum paraelectricity and structural phase transitions in strontium titanate beyond density-functional theory
Carla Verdi, Luigi Ranalli, Cesare Franchini +1
We demonstrate an approach for calculating temperature-dependent quantum and anharmonic effects with beyond density-functional theory accuracy. By combining machine-learned potenti…
Temperature-dependent anharmonic phonons in quantum paraelectric KTaO by first principles and machine-learned force fields
Luigi Ranalli, Carla Verdi, Lorenzo Monacelli +3
Understanding collective phenomena in quantum materials from first principles is a promising route toward engineering materials properties on demand and designing new functionaliti…
Small Polaron Formation on the Nb-doped SrTiO(001) Surface
Florian Ellinger, Muhammad Shafiq, Iftikhar Ahmad +2
The cubic perovsike strontium titanate SrTiO (STO) is one of the most studied, polarizable transition metal oxides. When excess charge is introduced to this material, e.g., thr…
CO oxidation by Pt2/Fe3O4: metastable dimer and support configurations facilitate lattice oxygen extraction
Matthias Meier, Jan Hulva, Zdenek Jakub +8
Heterogeneous catalysts based on sub-nanometer metal clusters often exhibit strongly size-dependent properties, and the addition or removal of a single atom can make all the differ…
Rapid oxygen exchange between hematite and water vapor
Zdenek Jakub, Matthias Meier, Florian Kraushofer +6
Oxygen exchange at oxide/liquid and oxide/gas interfaces is important in technology and environmental studies, as it is closely linked to both catalytic activity and material degra…