DEPARTMENT OF MAGNETIC AND ELASTIC PROPERTIES OF SOLIDS

Electronic structure and magnetic properties

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Staff of Research Group

Gennadiy E. Grechnev grecheghataruslpostnev@ileghataruslpostt.khareghataruslpostkov.ua Scopus ResearcherID GScholar ORCID	Head of Group, Principal Research Fellow, Prof., DrSc.
Anastasiya A. Lyogenkaya lyogeeghataruslpostnkaya@ileghataruslpostt.khareghataruslpostkov.ua Scopus ResearcherID GScholar ORCID	Research Fellow, Dr.rer.nat., PhD.

Main directions of studies

• Theoretical studies of the electronic and magnetic structure of solids.
• Calculations of equations of states and fundamental thermodynamical properties of solids.
• Analysis of hybridisation effects of electronic states and their relation with stability of investigated systems, elastic and magnetic properties.
• Investigation of spin polarization effects in the electronic structure of d- and f-metal compounds.

Main results

• For the first time anisotropic magnetic susceptibility of metalic systems with hexagonal and tetragonal structure was calculated ab initio.
• Theoretically studied the electronic structure and magnetic properties of compounds based on Mn, Fe and Co oxides.
• Theoretically investigated magnetic properties of new iron-based HTSC FeSe(Te).
• The nature of magneto-volume effects in a number of compounds of transition, rare-earth metals and actinides was studied.
• Detailed calculations of the electronic structure, elastic and magnetic properties of diborides, hexaborides and dodecaborides of transition and rare-earth metals have been performed.

Theoretical methods

• We use modern, complementary methods of computational solid state physics for self-consistent calculations of the solids band structure within the density functional theory (DFT): full-potential methods of linear muffin-tin orbital (FP-LMTO) and linearised augmented plane wave (FP-LAPW, the ELK implementation), and pseudopotential method (Quantum Espresso implementation).
• The FP-LMTO method is modified to perform self-consistent calculations of the spin-polarized electronic structure in the presence of an external magnetic field.
• The calculations are carried out using the grid-cluster of the ILTPE of NAS of Ukraine.