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Information × Registration Number 0225U003273, (0122U001969) , R & D reports Title Interfaces in heterostructural nanocomposites: theoretical modeling and experimental studies of electronic and optical processes popup.stage_title Апробація моделей оптичних та електронних процесів в досліджених матеріалах. Head Khyzhnyi Yurii A., Доктор фізико-математичних наук Registration Date 11-06-2025 Organization Taras Shevchenko National University of Kyiv popup.description1 Development and experimental confirmation of physical models of optical and electronic processes in contact surfaces and interfaces of heterostructural nanocomposite materials based on oxides. Development of models consists in: a) selection and adaptation of methods and approaches in theoretical calculations of spatial (atomic) structure and electronic structure and related macroproperties of these surfaces and interfaces, and b) testing the effectiveness of methods by comparing calculation results with relevant experimental data . popup.description2 The work was aimed at creating, testing and wide application of a universal method for computational modeling of interfaces of nanocomposites of different composition and structure. The application of the specified method to specific systems, simultaneously with the performance of complementary experimental studies, made it possible to clarify the mechanisms of formation of optical and electronic properties of a number of nanocomposite materials, which are promising in terms of practical use. The aim of the work was to develop and experimentally confirm physical models of optical and electronic processes in contact surfaces and interfaces of heterostructural nanocomposite materials based on oxides. The set of such materials included, in particular, glass-ceramics doped with REE3+ ions "oxide crystal nanoparticles in a glass matrix", consisting of crystals of different types (KBi(MoO4)2, K2Bi(PO4)(WO4), LaVO4) and glasses of different systems, chemical composition and morphology". The development of models consisted in the selection and adaptation of methods and approaches in theoretical calculations of the spatial (atomic) structure and electronic structure and the related macroproperties of surfaces and interfaces, and verification of the effectiveness of the methods by comparing the results of calculations with the corresponding experimental data. The methodology implements a comprehensive approach that combines the consistent application to the same systems of a set of modern calculation approaches and methods. In particular, calculations of the atomic structure of composite interfaces in the molecular dynamics approach (approximation of interatomic interaction by force fields), calculations of the electronic structure of bulk crystals and glasses "from first principles" by band-periodic pseudopotential methods in the electron density functional (DFT) approximation. Product Description popup.authors Borysiuk Viktor I. Nedilko Serhii H. Prokopets Vadym M. Teselko Petro O. Chornii Vitalii Р. Chukova Oksana V. Svintsitskyi Vasyl P. Yashchuk Vasyl P. popup.nrat_date 2025-06-11 Close