Kravchenko O. Quantum chemical simulation of magnetic properties of low-dimensioned compounds, based on transition metals

Investigation objects: many electrons models of low-dimensioned magnetics, based on transition metals compounds. Objectives: an investigation of peculiarities of energy spectrum and low temperature thermodynamic of low-dimensioned compounds , based on transition metals. It makes a perfect interest to prognoze physico-chemical characteristics and ways to create new perspective magnetics as a new materials for nanoelectronics. Methods: perturbative theory, spin-wave approximation, transfer-matrix method, method of precise diagonalization of finite lattice clusters and DMRG, method of cyclic spin permutation. Theoretical and practical results: An analytical and numerical investigation of the low part of energy spectrum and low temperature thermodynamic of model ferromagnetic nanotube-tubular fragment of decorated spin lattice was carried out. A possibility of use of the magnetic as a hemosensor was shown. Similar investigation was carried out for ferromagnetic with magnetic sublattice like "Necklace ladders". An influence of small acceptor dope on magnetic properties of "Necklace ladder" was investigated. For quasi one dimensioned ferromagnetic lattice model like "ladders" with strong electron repulsion conditions of formation of magnetic polarons were obtained. A sin model of new hypotetic quasi one dimensioned ferrimagnetic -ferrimagnetic tube was proposed. An existence of quantum phase-transition in one dimensional spin models of ferrimagnetics like "Necklace ladder" and ferrimagnetic namotube was shown. Results and numerical algoritms, developed at the research, can be used at interpretation of experimental data to Scientific institute of Chemistry, to theoretical chemistry department, to B. Verkin Institute fo Low Temperature Physics and Engineering of the National Academy of Science of Ukraine.