Narodowe Centrum Nauki (National Science Center)

Studies on structural and dynamical properties of strongly correlated transition-metal systems and nanostructures

Project number: 2017/25/B/ST3/02586

Head: dr hab. Przemysław Piekarz

Time: 2018 - 2020


  • Study on the effect of charge-orbital odering on lattice dynamics in magnetite
  • Investigation of the electronic and lattice properties of iron-based superconductors
  • Studies on lattice dynamics and electronic properties in the Fe-Si nanostructures


  • European Synchrotron Radiation Facility, Grenoble, France
  • Karlsruhe Institute of Technology, Institute for Synchrotron Radiation, Germany
  • Laboratory for Ultrafast Microscopy and Electron Scattering and the Lausanne Centre for Ultrafast Science, Ecole Polytechnique Federale de Lausanne, Switzerland
  • IT4Innovations, VSB-Technical University of Ostrava, Czech Republic

Research project objectives:

The goal of the present project is an investigation of the basic relations between the structure and electronic and dynamical properties of the selected transition-metal compounds and nanostructures. The advanced computational methods employed in the proposed project, as well as experience and results provided by the experimental groups cooperating within the project, will enable us to resolve multiple, well-defined research problems. We will perform calculations of the electronic and structural properties of magnetite (Fe3O4) in the monoclinic phase existing below the Verwey transition. For the optimized structure, the phonon dispersion relations and density of states will be obtained to study the lattice dynamical properties and to verify the hypothesis on the strong electron-phonon interaction in the monoclinic phase of magnetite. The theoretical results will be used to explain the ultrafast broadband pump-probe measurements at the EPFL in Lausanna. The calculations for the iron-based superconductors will be performed to study the influence of doping and external pressure on the electronic and structural properties of these materials. Using the obtained band structure the tight-binding model in Wannier functions representation will be derived and the Cooper pairs susceptibility will be calculated. It will allow us to verify the hypothesis about the unconventional superconductivity of the FFLO-type and to investigate the Lifshitz transition induced by pressure. The calculations for the FeSe layer will allow us to investigate the influence of the SrTiO3 surface on its electronic and magnetic properties as well as to study the mechanisms enhancing superconductivity. The structural, magnetic, and dynamical properties of the Fe-Si nanostructures will be studied in order to improve our understanding of formation of complex surface nanostructures (multilayers, nanowires) and to explain phononic spectra obtained with the nuclear inelastic scattering (NIS).


  • A. Ptok, K. Domieracki, K. J. Kapcia, J. Łażewski, P. T. Jochym, M. Sternik, P. Piekarz, and D. Kaczorowski, Electronic and lattice properties of non-centrosymmetric superconductors ThTSi (T = Co, Ir, Ni, and Pt), Phys. Rev. B 100 (2019) 16513
  • R. Pradip, P. Piekarz, D. G. Merkel, J. Kalt, O. Waller, A. I. Chumakov, R. Rüffer, A. M. Oleś, K. Parlinski, T. Baumbachab and S. Stankov, Phonon confinement and spin-phonon coupling in tensile-strained ultrathin EuO films , Nanoscale 11 (2019) 10968
  • G. Gruzeł, P. Piekarz. M. Pawlyta, M. Donten, M. Parlinska-Wojtan, Preparation of Pt-skin PtRhNi Nanoframes Decorated with Small SnO2 Nanoparticles as an Efficient Catalyst for Ethanol Oxidation Reaction, ACS Appl. Mater. Interfaces 11 (2019) 22352
  • A. Ptok, M. Sternik, K. J. Kapcia, and P. Piekarz, Structural, electronic, and dynamical properties of the tetragonal and collapsed tetragonal phases of KFe2As2, Phys. Rev. B 99, 134103 (2019)
  • O. Sikora, J. Kalt, M. Sternik, A. Ptok, P. T. Jochym, J. Łażewski, K. Parlinski, P. Piekarz, I. Sergueev, H.-C. Wille, J. Herfort, B. Jenichen, T. Baumbach, and S. Stankov, Ab initio and nuclear inelastic scattering studies of Fe3Si/GaAs heterostructures, Phys. Rev. B 99, 134303 (2019)
  • A. Kobiałka and A. Ptok, Leakage of the Majorana quasiparticles in Rashba nanowire deposited on superconducting-normal substrate, Acta Physica Polonica A 135, 64 (2019)
  • Sz. Głodzik and A. Ptok, Bound states induced by the ferromagnetic dimer in a triangular lattice, Acta Physica Polonica A 135, 60 (2019)
  • A. Ptok, Lifshitz transitions induced by magnetic field, A. Ptok, Acta Physica Polonica A 135, 55 (2019)
  • A. Ptok, A. Cichy and T. Domański, Quantum engineering of Majorana quasiparticles in one-dimensional optical lattices, J. Phys.: Condens. Matter 30, 355602 (2018)
  • J. Kalt, M. Sternik, I. Sergueev, J. Herfort, B. Jenichen, H.-C. Wille, O. Sikora, P. Piekarz, K. Parlinski, T. Baumbach, and S. Stankov, Lattice dynamics of epitaxial strain-free interfaces, Phys. Rev. B 98, 121409(R) (2018)
  • Sz. Głodzik, A. Kobiałka, A. Gorczyca-Goraj, A. Ptok, G. Górski, M. M. Maśka, and T. Domański, Interplay between pairing and correlations in nanoscopic superconductors, Beilstein J. Nanotechnol. 9, 1370 (2018)
  • M. Sternik and U. D. Wdowik, Probing the impact of magnetic interactions on the lattice dynamics of two-dimensional Ti2X (X = C, N) MXenes, Phys. Chem. Chem. Phys. 20, 7754 (2018)
  • A. Champagne, F. Bourdarot, P. Bourges, P. Piekarz, D. Pinek, I. Gélard, J.-C. Charlier, and T. Ouisse, Phonon dispersion curves in Cr2AlC single-crystals, Mat. Res. Lett. 6, 378 (2018)
  • P. Piekarz, P. Wiśniewski and M. Derzsi, Structural and electronic properties of Fe monolayer on BaTiO3(001), J. Phys.: Condens. Matter 30, 365402 (2018)

  • Seminars/Conference presentations:

  • P. Piekarz, "Dynamika sieci w nanostrukturach - obliczenia ab initio i pomiary synchrotronowe", Uniwersytet Marii Skłodowskiej Curie, Lublin, 30.01.2018 r.
  • P. Piekarz, "Dynamika sieci w układach niskowymiarowych", Uniwersytet Jagielloński, Kraków, 16.04.2018 r.
  • P. Piekarz, "Influence of the Verwey Transition on Lattice Dynamics in Magnetite", Exotic Interactions in Quantum Correlated Materials, Kraków, 10-14 June 2018 r.
  • P. Piekarz, "Structural, electronic, and superconducting properties of the tetragonal and collapsed tetragonal phases of KFe2As2", Fundamental Aspects of Superconductivity, 3rd International Conference on Superconductivity and Magnetism in Selected Systems, Zakopane, 16-21.09 2018 r.
  • A. Ptok, "Physical properties of KFe2As2 in tetragonal and collapsed tetragonal phase", II Symposium of Computational ab initio Method, Kraków 2018, Poland
  • A. Ptok, "Magnetic Lifshitz transition", VI International Conference on Superconductivity and Magnetism (ICSM2018), Antalya 2018, Turkey
  • P. Piekarz, "DFT studies of noncentrosymmetric superconductors", XIX Krajowa Konferencja Nadprzewodnikowa, Bronisławów, 6-11.10.2019
  • J. Kalt, "Lattice dynamics and polarization-dependent phonon damping in alpha-phase FeSi2 nanostructures". 5th workshop on ab initio phonon calculations, Kraków, 3-6 grudnia 2019
  • S. Stankov, "Phonon confinement and spin-phonon coupling in tensile-strained thin EuO films" (zaproszony wykład), 5th workshop on ab initio phonon calculations, Kraków, 3-6 grudnia 2019
  • P. Piekarz, "Ab initio studies on lattice dynamics and Verwey transition in magnetite", 5th workshop on ab initio phonon calculations, Kraków, 3-6 grudnia 2019
  • A. Ptok, "Formation of the Majorana bound states on defects" (zaproszony wykład), Workshop Majorana modes and beyond, Warsaw MagTop 2019
  • A. Ptok, "Formation of the Majorana bound states on defects" (zaproszony wykład), Superstripes 2019, Ischia 2019, Italy
  • A. Ptok, "Artificial separation of trivial and topological superconducting domains" (zaproszony wykład), XIX Krajowa Konferencja Nadprzewodnikowa, Bronisławów, 6-11 października 2019
  • A. Ptok, "Majorana bound states in magnetic chain: 'to be or not to be'?" (zaproszony wykład)), Minisymposium on: Recent developments in the theory of topological systems, Lublin 2019, Poland

  • Experiments:

  • "Lattice dynamics of semiconducting beta-phase FeSi2 nanoislands and nanowires", MA-4437, The European Synchrotron (ESRF) - ID18, Grenoble, 5-9 September 2018.
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