Program

3rd Workshop on ab initio phonon calculations

Kraków, 1 - 4 grudnia 2010

Wednesday, December 1, 2010
17:00 19:00 Registration Pedagogical University in front of Lecture Hall of W. Danka
19:15 22:00 Icebreaker Hotel Demel, ul. Głowackiego 22
Thursday, December 2, 2010
9:00 9:15   Opening
9:15 10:00 Krzysztof Parlinski Material properties studied with PHONON
10:00 10:45 Wilfried Wunderlich Ab-initio phonon calculations, photo-emission-, Raman- and Seebeck-data at (Fe,Co)Si
10:45 11:15   Coffee break
11:15 11:35 Małgorzata Sternik Phonon spectra in α and σ phase of FeCr alloy from first principles
11:35 11:55 Jan Wróbel Critical evaluation of DFT functionals for prediction of the constant pressure heat capacity and thermal expansion tensor of materials
11:55 12:15 Shahab Naghavi Prediciton of insultor to metal transition in rhubidium sesquioxide (Rb4O6) under high pressure
12:15 14:30   Lunch break
14:30 15:15 Gordon Kearley Determination of the symmetry of ferroelectric phase of SrTi18O3 from lattice dynamics calculations
15:15 15:35 Michael Krisch Lattice dynamics of cerium metal across the γ → α transition
15:35 15:55 Mario Siewert Ab initio lattice dynamics and crystal structure of the magnetic shape memory alloy Co-Ni-Ga
15:55 16:30   Coffee break
16:30 16:50 Introduction to PHONON Tutorial Introduction to Phonon Tutorial
17:00 19:00 PHONON Tutorial Phonon Tutorial
Friday, December 3, 2010
9:15 10:00 Helmut Schober Relationship between phonons and thermal expansion in Zn(CN)2 and Ni(CN)2 from inelastic neutron scattering and ab-initio calculations
10:00 10:45 Mohamed Zbiri Phonon spectra in the oxygen-free FeAs pnictides: Insights from ab-initio lattice dynamical calculations and inelastic neutron spectroscopy
10:45 11:15   Coffee break
11:15 12:00 Alexei Bosak Less common combinations of inelastic scattering with first principles calculations
12:00 12:45 Mark Johnson Inter-molecular hydrogen bonds; from temperature-driven proton transfer in molecular crystals to denaturation of DNA
12:45 14:15   Lunch break
14:15 15:00 Peter Blaha Electronic structure and atomic forces by WIEN2k
15:00 16:15   Poster session
15:30 16:00   Coffee break
16:15 17:30 PHONON Tutorial Phonon Tutorial
18:35 18:35   Bus departure from Za Kolumnami Hotel
18:45 18:45   Bus departure from Demel Hotel
19:00 22:00   Conference dinner
Saturday, December 4, 2010
9:15 9:50 Urszula D. Wdowik Lattice dynamics of rhenium trioxide from the quasiharmonic approximation
9:50 10:10 Kamil Tokár Deep Earth thermodynamics from phonons
10:10 10:30 Eugen Sheregii Returnable electron-phonon interaction in the II-VI compound alloys
10:30 11:00   Coffee break
11:00 11:30 Elwira Wachowicz Effect of impurities on structural, cohesive, and magnetic properties of grain boundaries in α-Fe
11:30 11:50 Agata Siegel DFT study of the structural phase transition in LiFeSi2O6
11:50 12:15 Closing remarks Closing remarks

Posters:

  • A. Alsunaidi, A density-functional study of the adsorption of H2S on ZnO nanostructures
  • E. Blokhin, D. Gryaznov, E. Kotomin, J. Maier, and R. Evarestov, Phonon calculations in cubic and tetragonal phases of SrTiO3: a comparative LCAO and plane wave study
  • E. Hüger, T. Káňa,  and M. Šob, A mechanism of inhibition of phase transitions in nano-grained close-packed Pd thin films
  • P. Krüger and F. Da Pieve, A real space multiple scattering method for angle resolved photoemission and valence band photoelectron diffraction
  • K. Kutorasiński, J. Toboła, and S. Kaprzyk, Electrical conductivity type switching in
    InyCo4-xFexSb12 skutterudite
  • S. Naghavi, G. H. Fecher, and C. Felser, Electronic and vibrational properies of Heusler compounds, a study by WIEN2k and PHONON
  • M. Ptasińska, J. Sołtys, and J. Piechota, Electronic and structural properties of GaN(000-1) and GaN(0001) surfaces. An influence of H termination of the opposite slab face on the surfaces properties
  • V. Rizak, O. Chobal, V. Sabadosh, and I. Rizak, Electronic structure and phonon spectra of Sn2P2S6 crystals studied by first-principles methods
  • V. Rizak, I. Chobal, and I. Rizak, Ab initio calculation of electronic structure and vibrational spectra of Li2B4O7 crystals
  • R. Sereika, A. Audzijonis, R. Žaltauskas, and L. Žigas, Phonon dispersion of SbSBr crystal
  • J. Sołtys, M. Łopuszyński, J. Piechota, and S. Krukowski, GaN(0001)/AlN(0001) high electron mobility transistor structures - density functional study
  • P. Zwoleński, J. Toboła, and S. Kaprzyk, Electronic structure and formation energy of thermoelectric Mg2X materials, X={Si, Ge, Sn, Pb}

 Tutorials:

Three computer rooms with 35 PC, and with tutors present, are available during the Workshop. You may learn there the usage of the VASP and PHONON programs, try its options and run number of examples.