4 papers
Importance of surface oxygen vacancies for ultrafast hot carrier relaxation and transport in CuO
Chiara Ricca, Lisa Grad, Matthias Hengsberger +2
CuO has appealing properties as an electrode for photo-electrochemical water splitting, yet its practical performance is severely limited by inefficient charge extraction at th…
Local polarization in oxygen-deficient LaMnO induced by charge localization in the Jahn-Teller distorted structure
Chiara Ricca, Nicolas Niederhauser, Ulrich Aschauer
The functional properties of transition metal perovskite oxides are known to result from a complex interplay of magnetism, polarization, strain, and stoichiometry. Here, we show th…
Self-consistent DFT++ study of oxygen vacancies in SrTiO
Chiara Ricca, Iurii Timrov, Matteo Cococcioni +2
Contradictory theoretical results for oxygen vacancies in SrTiO (STO) were often related to the peculiar properties of STO, which is a transition metal oxide with mixed i…
Self-consistent site-dependent DFT+ study of stoichiometric and defective SrMnO
Chiara Ricca, Iurii Timrov, Matteo Cococcioni +2
We propose a self-consistent site-dependent Hubbard approach for DFT+ calculations of defects in complex transition-metal oxides, using Hubbard parameters computed via linea…