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Registration Number

0219U100435, 0116U003511 , R & D reports

Title

Modeling of peculiarities of phase diagrams and physical properties of oxide multiferroics with rothosymmetry, electronic structure of real surfaces in sphalerite-type and wurtzite-type crystals, as well as of oxide isolated nanoclusters implanted by magnetic impurities

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Head

Glinchuk Maya D., Доктор фізико-математичних наук

Registration Date

12-02-2019

Organization

Institute for Problems in Materials Science

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For the first time we ontained essential coupling between structural deformation, polarization and magnetization for multiferroic nanosystems EuxSr1-xTiO3, as well as calculated unexpected substantial increasing of temperature of antiferromagnetic phase transition in multiferroic ceramics BiFeO3, induced by grain sizes and contribution of rotomagnetic and magnetostriction couplings. The possibility of ferrimagnetic ordering for diluted magnetic semiconductors at small concentration of magnetic impurities is shown. Ab imitio calculations of electronic structure of four variants of СdTe (111) А (2х2) polar surface are carried out. Optimal interatomic forces and equilibrium coordinates for Cd and Te atoms of four upper layers are determined. The theoretical investigation of structural, electronic and cohesive properties of isolated fullerene-like clusters on the base of direct-gap semiconductors was carried out. For the first time the model of two-layer fullerene-like clusters (ZnSe)60 and (CdSe)60 with mixed sp2/sp3 type of couplings is constructed.

Product Description

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2020-04-02