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Optical response of an interacting polaron gas in strongly polar crystals
S. N. Klimin, J. Tempere, J. T. Devreese +2
Optical conductivity of an interacting polaron gas is calculated within an extended random phase approximation which takes into account mixing of collective excitations of the elec…
Osmates on the verge of a Hund's-Mott transition: The different fates of NaOsO and LiOsO
Daniel Springer, Bongjae Kim, Peitao Liu +6
We clarify the origin of the strikingly different spectroscopic properties of the chemically similar compounds NaOsO and LiOsO. Our first-principle many-body analysis demon…
CuAu, a hexagonal two-dimensional metal
Georg Zagler, Michele Reticcioli, Clemens Mangler +3
Growth of two-dimensional metals has eluded materials scientists since the discovery of the atomically thin graphene and other covalently bound 2D materials. Here, we report a two-…
Influence of Local Defects on the Dynamics of O-H Bond Breaking and Formation on a Magnetite Surface
Alexander Bourgund, Barbara A. J. Lechner, Matthias Meier +4
The transport of H adatoms across oxide supports plays an important role in many catalytic reactions. We investigate the dynamics of H/Fe3O4(001) between 295 and 382 K. By scanning…
Small Polarons in Transition Metal Oxides
Michele Reticcioli, Ulrike Diebold, Georg Kresse +1
The formation of polarons is a pervasive phenomenon in transition metal oxide compounds, with a strong impact on the physical properties and functionalities of the hosting material…
Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO
Peitao Liu, Cesare Franchini, Martijn Marsman +1
Recently, two nonempirical hybrid functionals, dielectric-dependent range-separated hybrid functional based on the Coulomb-attenuating method (DD-RSH-CAM) and doubly screened hybri…