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My research interests deals with the development of methods for electronic structure calculationsand the application of such methods for computational materials theory.My current scientifical activities are partly connected with ab initio studies of ferroelectricmaterial surfaces. For example, we performed ab initio calculations of SrTiO3 (100) surface relaxation and2 rumpling with two different terminations (SrO and TiO2). These are based on ab initio Hartree-Fockmethod with electron correlation corrections and density functional theory calculations with differentexchange-correlation functionals, including hybrid exchange techniques. All methods agree well on surfaceenergies and on atomic displacements, as well as on considerable increase of covalency effects nearby thesurface.Recently we demonstrated, that the best agreement with experiment for the CaF2 optical band gap(12.1 eV) can be obtained using a hybrid Hartree-Fock and density-functional theory exchange functionals,using Beckes three-parameter method, combined with the nonlocal correlation functionals by Perdew andWang (10.96 eV). We also presented calculations of CaF2(111), (110), and (100) surfaces.
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Papers共 270 篇Author StatisticsCo-AuthorSimilar Experts
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Molecules (Basel, Switzerland)no. 13 (2024)
Applied Surface Science (2023): 155156-155156
MODERN PHYSICS LETTERS B (2023)
Materials (Basel, Switzerland)no. 24 (2023)
ACS APPLIED NANO MATERIALSno. 23 (2023): 22506-22516
Physical chemistry chemical physics : PCCPno. 32 (2023): 21554-21561
Crystalsno. 5 (2023): 829
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