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Oxygen vacancies in strontium titanate: a DFT+DMFT study
We address the long-standing question of the nature of oxygen vacancies in strontium titanate, using a combination of density functional theory and dynamical mean-field theory... -
Self-consistent DFT+U+V study of oxygen vacancies in SrTiO3
Contradictory theoretical results for oxygen vacancies (VO) in SrTiO3 (STO) were often related to the peculiar properties of STO, which is a d0 transition metal oxide with mixed... -
Importance of surface oxygen vacancies for ultrafast hot carrier relaxation a...
Cu2O has appealing properties as an electrode for photo-electrochemical water splitting, yet its practical performance is severely limited by inefficient charge extraction at... -
Facet-dependent stability of near-surface oxygen vacancies and excess charge ...
To study the dependence of the relative stability of surface (VA) and subsurface (VB) oxygen vacancies with the crystal facet of CeO2, the reduced (100), (110) and (111)... -
Self-consistent DFT+U+V study of oxygen vacancies in SrTiO3
Contradictory theoretical results for oxygen vacancies (VO) in SrTiO3 (STO) were often related to the peculiar properties of STO, which is a d0 transition metal oxide with mixed... -
DFT+DMFT study of oxygen vacancies in a Mott insulator
Oxygen vacancies are a common source of excess electrons in complex oxides. In Mott insulators, these additional electrons can induce a metal-insulator transition (MIT),... -
Local polarization in oxygen-deficient LaMnO3 induced by charge localization ...
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... -
Local polarization in oxygen-deficient LaMnO3 induced by charge localization ...
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...
