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Functional Materials; Electronic Structure of Transition Metal-Bearing Compounds
In this area, we employ electronic structure calculations to investigate the properties of crystalline compounds, with a particular attention dedicated to materials containing transition metal ions, either as main component or as substitutional dopant. The electronic properties of transition metal oxides have traditionally represented a challenge for quantum mechanical calculations: Density Functional Theory (DFT), which is widely accepted as the method of choice for electronic structure calculations on solids, fails in fact in describing well localised electronic states, such as those of the d electrons on transition metal ions. I n recent years we have shown that the shortcomings of DFT, associated with the so-called Self-Interaction error, are solved when using hybrid exchange functionals, in which the (local) DFT exchange is mixed with the corresponding (orbital-dependent) definition in the Hartree Fock theory. After a systematic investigation on the performance of hybrid functionals in the solid state, hybrid DFT techniques are now being applied to a number of compounds containing open shell transition metal ions, but also main group elements. Active research areas (with the researcher and/or collaborators involved indicated in brackets) include ferroelectric and ferromagnetic perovskites; the stability of framework materials of different compositions (Drs R.G. Bell and M. Zwijnenburg), the study of Cu-containing multiferroic perovskites (Mr. M. Michel) and of magnetic interactions in Prussian blue (Dr. A. Wills, Ms. A. Poole), the characterisation of negative thermal expansion materials (Prof P. Barnes, Ms. M. Hooda), the Li insertion in low-dimensional Mo oxides, the study of Ni dopants in SrTiO3 (Mr M. Paul). Remaining in the theme of magnetic compounds, the electronic structure of layered Cu-containing molecular magnets is under investigation in collaboration with Dr. Massobrio (CNRS, Strasbourg), to understand how the intercalation of different organic anions in the interlayer region modifies the magnetic order in the system. Similar organic/inorganic structures can be found in MOFs, an area where hybrid functionals have considerable potential for future applications. Among other materials investigated, we study the behaviour of carbon-nitride solids (Mr. M. Deifallah) both under compressive strain and in single-layer form (graphene) to compare with experimental work in Prof. P. Mcmillan's group.
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