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Carrier lifetimes and polaronic mass enhancement in the hybrid halide perovsk...
We elucidate the nature of the electron-phonon interaction in the archetypal hybrid perovskite CH₃NH₃PbI₃ using ab initio many-body calculations and an exactly solvable model.... -
Charge transfer in LaVO3/LaTiO3 multilayers: Strain-controlled dimensionality...
We use density-functional theory plus dynamical mean-field theory to demonstrate the emergence of a metallic layer at the interface between the two Mott insulators LaTiO3 and... -
Ab initio electron-phonon interactions in correlated electron systems
Electron-phonon (e-ph) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons, and... -
Finite-size corrections of defect energy levels involving ionic polarization
We develop a scheme for finite-size corrections of vertical transition energies and single-particle energy levels involving defect states with built-in ionic polarization in... -
Tailoring interfacial properties in CaVO3 thin films and heterostructures wit...
In this paper we use density functional theory combined with dynamical mean-field theory (DFT+DMFT) to study interface effects between the correlated metal CaVO3 and the two... -
Accurate electronic properties and intercalation voltages of olivine-type Li-...
The design of novel cathode materials for Li-ion batteries requires accurate first-principles predictions of structural, electronic, and magnetic properties as well as... -
Unraveling the synergy between metal-organic frameworks and co-catalysts in p...
We investigate the synergy occurring in photocatalytic water splitting between the metal-organic framework MIL-125-NH2 and two co-catalysts, namely NiO and Ni2P, by calculating...
