N. V. Skorodumova

Bio: N. V. Skorodumova is an academic researcher from University of Belgrade. The author has contributed to research in topics: Fermi surface & Topology (chemistry). The author has an hindex of 6, co-authored 9 publications receiving 635 citations. Previous affiliations of N. V. Skorodumova include Chalmers University of Technology.

Electronic, bonding, and optical properties of CeO 2 and Ce 2 O 3 from first principles

Abstract: First-principles electronic structure calculations of cerium oxide in two forms, ${\mathrm{CeO}}_{2}$ and ${\mathrm{Ce}}_{2}{\mathrm{O}}_{3},$ are presented. The $4f$ state of Ce is treated as a part of the inner core in ${\mathrm{Ce}}_{2}{\mathrm{O}}_{3}$ and as a valence-band-like state in ${\mathrm{CeO}}_{2}.$ The calculated ground-state and magnetic properties of the Ce (III) oxide are shown to be in agreement with available experimental data as well as the calculated ground-state and optical properties of Ce (IV) dioxide. The nature of the bonding in cerium oxide is discussed on the basis of an analysis of the charge-density and electron localization function distributions and described as a polarized ionic bond in both oxides.

Structural and electronic properties of V2O5 and their tuning by doping with 3d elements - Modelling with DFT+U method and dispersion correction

Abstract: New electrode materials for alkaline-ion batteries are a timely topic. Among many promising candidates, V2O5 is one of the most interesting cathode materials. While having very high theoretical capacity, in practice, its performance is hindered by low stability and poor conductivity. As regards theoretical descriptions of V2O5, common DFT-GGA calculations fail to reproduce both the electronic and crystal structure. While the band gap is underestimated, the interlayer spacing is overestimated as weak dispersion interactions are not properly described within GGA. Here we show that the combination of the DFT+U method and semi-empirical D2 correction can compensate for the drawbacks of the GGA approximation when it comes to the modelling of V2O5. When compared to common PBE calculations, with a modest increase of the computational cost, PBE+U+D2 fully reproduced the experimental band gap of V2O5, while the errors in the lattice parameters are only a few percent. Using the proposed PBE+U+D2 methodology we studied V2O5 doped with 3d elements (from Sc to Zn). We show that both the structural and electronic parameters are affected by doping. Most importantly, a significant increase of conductivity is expected upon doping, which is of great importance for the application of V2O5 in metal-ion batteries.

Electronic topological transitions in Mo-Re random alloys

Abstract: Electronic spectra and hulk properties of Mo-rich bcc Mo-Re random alloys have been studied in the framework of density-functional theory. We show that the Fermi surface topology changes with rheni ...

Nanostructured ceria-based materials: synthesis, properties, and applications

Abstract: The controllable synthesis of nanostructured CeO2-based materials is an imperative issue for environment- and energy-related applications. In this review, we present the recent technological and theoretical advances related to the CeO2-based nanomaterials, with a focus on the synthesis from one dimensional to mesoporous ceria as well as the properties from defect chemistry to nano-size effects. Seven extensively studied aspects regarding the applications of nanostructured ceria-based materials are selectively surveyed as well. New experimental approaches have been demonstrated with an atomic scale resolution characterization. Density functional theory (DFT) calculations can provide insight into the rational design of highly reactive catalysts and understanding of the interactions between the noble metal and ceria support. Achieving desired morphologies with designed crystal facets and oxygen vacancy clusters in ceria via controlled synthesis process is quite important for highly active catalysts. Finally, remarks on the challenges and perspectives on this exciting field are proposed.

Quantum origin of the oxygen storage capability of ceria.

Abstract: The microscopic mechanism behind the extraordinary ability of ceria to store, release, and transport oxygen is explained on the basis of first-principles quantum mechanical simulations. The oxygen-vacancy formation energy in ceria is calculated for different local environments. The reversible CeO2-Ce2O3 reduction transition associated with oxygen-vacancy formation and migration is shown to be directly coupled with the quantum process of electron localization.