A DFT+U description of oxygen vacancies at the TiO2 rutile (110) surface

2007/09/13 by Benjamin J. Morgan, Graeme W. Watson · 2 citations
Materials Science · #Catalytic Processes in Materials Science #Electronic and Structural Properties of Oxides #ZnO doping and properties

paper · doi:10.1016/j.susc.2007.08.025

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• Parameterizing DFT+U+V from Hybrid Functionals: A Wannier-Function-Based Approach for Strongly Correlated Materials
• Analysis of Photocatalytic Nitrogen Fixation on Rutile TiO₂(110)