4th Workshop on Ab Initio Phonon CalculationsAfter 10 years since the first meeting in Kraków, the 4th Workshop on ab initio phonon calculations will be organized in the Institute of Nuclear Physics on December 3-6 2014. From the beginning, the workshop was focused on the first-principles studies with a special emphasis on lattice-dynamical properties of materials. The aim of this workshop is to provide the fundamentals of phonon calculations based on the ab initio methods and present the applications of such methods to numerous physical problems.
Structures of Late Transition Metal Monoxides
Transition metal monoxides i.e. chemical compounds of the formula MO are often found in nature and they have been used as early as in Neolithic period for pottery - and later glassware - colouring. These important materials exhibit a great variety of physical properties such as diverse electronic and thermal conductivity, magnetic or optical features, and they find numerous daily life applications. Nearly twenty MOs have been prepared to this day and even more wait to be synthesized. It has long been known that most of them crystallize in the prototypic rock salt (NaCl) structure – either undistorted or only slightly distorted due to magnetic interactions operating at low temperatures. This important cubic structure is frequently found for inorganic compounds, especially ionic ones. But five oxides: those of copper, silver, palladium, platinum and mercury, do not fit the family since they adopt much more complex lower - symmetry structures. Still, do they have anything in common with the cubic ones?
Short-Range Correlations in Magnetite above the Verwey Temperature
Magnetite is the first magnetic material discovered and utilized by mankind in Ancient Greece, yet it still attracts attention due to its puzzling properties. This is largely due to the quest for a full and coherent understanding of the Verwey transition that occurs at TV=124 K and is associated with a drop of electric conductivity and a complex structural phase transition. A recent detailed analysis of the structure, based on single crystal diffraction, suggests that the electron localization pattern contains linear three-Fe-site units, the so-called trimerons. Here, we show that whatever the electron localization pattern is, it partially survives up to room temperature as short-range correlations in the high-temperature cubic phase, easily discernible by diffuse scattering. Additionally, ab initio electronic structure calculations reveal that characteristic features in these diffuse scattering patterns can be correlated with the Fermi surface topology.
We have open positions for PhD students in the field of computational material science. The PhD work will be guided by the professors of the Department and will be focused on computational investigation of crystals, nanostructures and surfaces.
Our reasearch activity focuses on solid state properties of a broad range of materials including bulk crystals, nanostructures, surfaces, and disordered systems. The main fields of our research include:
- the basic structural, electronic, and phonon properties of crystals
- phase transitions
- electron-phonon interaction
- phonons in multilayes, thin films and surfaces
- thermodynamic and elastic properties of minerals
- lattice dynamics in strongly correlated systems, superconductors, molecular crystals
- shape memory and disordered alloys
- Magnetostructural phase transition in MnAs
- Disordered hydrogen dynamics in Mg(OH)2
- Lattice dynamics in actinide compounds (URu2Si2)
- Verwey transition in magnetite (IXS, NIS)
- Structural and electronic properties of defected SiC crystals
- Phonon properties of FeO crystal and thin films