Paper in J Chem Phys

Paper published in the Journal of Chemical Physics utilising Sergey Chulkov’s implementation time dependent density functional theory into the CP2K code:


‘Oxygen vacancies strongly aect physical and chemical properties of oxides and have been studied extensively both experimentally and theoretically. Experimental
identication of such defects in bulk materials often relies on the interpretation of recorded optical absorption, photo-luminescence, and electron paramagnetic resonance
spectra. Surprisingly, spectroscopic signatures of O vacancies in dierent charge states are not well established even in case of the simplest oxides, such as MgO. This complicates verication of existence of O vacancies as well as models and hypothesis attributed to effects of their presence. In this paper we test the interpretation of optical absorption and photoluminescence signatures attributed in the literature to O vacancies in two widely used metal oxides cubic MgO and monoclinic (m)-HfO2.’

This was in collaboration with Alex Shluger’s group at University College London.


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