At seminar we will observe how to apply modern quantum chemistry methods to study systems containing vacancies and other types of defects.
We discuss about (i) typical methodology of point defects calculations in quantum chemistry (in presented example the PAW method is used to analyze point defects behavior in uranium nitride UN and oxygen interaction with UN surface [1]) as well as (ii) present comprehensive first-principles study of the electronic charge redistribution in atomically sharp LaAlO3/SrTiO3 (001) heterointerfaces of both n and p types allowing for nonstoichiometric composition. Our calculations predict that heterointerfaces with a nonstoichiometric film—either LaO-terminated n type or AlO2-terminated p-type—may exhibit the conductivity of n- or p-type, respectively, independently of LaAlO3 (001) film thickness [2].
[1]. D. Bocharov, PhD Thesis First principles simulations of surface properties and reactivity of nitride nuclear fuels, 2012.
[2]. A. Sorokine, D. Bocharov, S. Piskunov, and V. Kashcheyevs, Electronic charge redistribution in LaAlO3(001) thin films deposited at SrTiO3(001) substrate: First-principles analysis and the role of stoichiometry. - Phys. Rev. B, 2012, 86, 155410 (p. 1-10).
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