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Institute for Low Temperature Physics and Engineering of the National Academy of Sciences of Ukraine

Department of Magnetic and Elastic Properties of Solids

Head of Department: Doctor of Sciences
Gennadiy E. Grechnev
tel: +(380)-57-3405011, fax: +(380)-57-3403370, e-mail: grechnev@ilt.kharkov.ua

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Last update
28.08.2012
 

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Theoretical studies of electronic structure and magnetic properties

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Staff of Research Group

Grechnev G.E. 
CV file pdf 46 kB
e-mail: grechnev@ilt.kharkov.ua
Head of Group, 
Head of Department, 
Doctor of Sciences,
Senior Research Scientist
Logosha A.V.
Research Scientist
Baranovskiy A.E.
Junior Research Scientist
Lyogenkaya A. A.
2nd cat. Engineer

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 stability,
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.

Theoretical investigations 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.

Theoretical methods:

  • 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.

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International cooperation

  • 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
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