of electronic structure and magnetic properties
Staff of Research Group
Main directions of studies
First-principles calculations of the electronic
structure and magnetic properties of metallic systems and semiconductors.
Theoretical studies of magnetic structure of solids.
Ab initio calculations of equations of states and thermodynamical
properties of solids.
Analysis of hybridisation effects in their relation with
elastic, and magnetic properties.
Main principal results, recently obtained:
Giant orbital diamagnetism
was discovered in metals and compounds, related to topological FS transitions.
Anisotropic magnetic susceptibility
of HCP transition metals was calculated ab initio.
Theoretically studied anisotropic
magnetic properties of HCP iron in the Earth inner core, and its possible
relation to the seismic anisotropy of Earth.
of electronic structure, stability, magnetic and electro-chemical properties
of potential lithium batteries based on Mn oxides.
Analysis of elastic properties
of super hard materials, such as transition metals dioxides and dodecaborides.
The study of nature of strong
magnetovolume effects in highly enhanced itinerant paramagnets and weak
ferromagnets, based on 3d-elements, rare-earths and actinides.
Theoretical investigations of magnetic properties
of new iron-based superconductors LaFeAsO(F) and FeSe(Te).
Detailed calculations of electronic
structures, elastic and magnetic properties of rare-earth hexaborides and
dodecaborides have been performed.
We use modern methods of computational and theoretical solid
state physics for ab initio calculations of band structures within Density
Functional Theory, including linearized muffin-tin method in atomic sphere
approximation LMTO-ASA, and a full potential FP-LMTO method.
Also the augmented spherical wave method (ASW) and ab initio
pseudopotentials were employed.
LMTO-ASA and FP-LMTO are modified to take into account the
effect of external magnetic fields in the framework of ab initio DFT calculations.
University of Uppsala, Sweden
Hahn-Meitner Institut, Berlin, Germany
Institute of Metal Physics, Russia
Prokhorov General Physics Institute, Russian Academy of Sciences, Moscow, Russia
Physics Department, Moscow, Russia
Frantsevich Institute for Problems of Materials Science, Kiev
Institute of Metal Physics of NASU, Kiev
National Science Center Kharkov Institute of Physics and Technology, Kharkov
Taras Shevchenko National University, Kiev