## 2^{nd} Workshop on ab initio phonon calculations

### Cracow, 6-8 December, 2007

Wednesday, 5 December, 2007 | ||
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17.00 - 20.00 | Registration | Lecture Hall of W.Danka, 1 floor, Pedagogical University, ul.Podchorążych 2, Kraków |

19.00 | Informal reception at Hotel DEMEL | ul. Glowackiego 22 |

Thursday, 6 December, 2007 | ||

9.00 - 9.10 | Welcome | |

Chairman | M.Johnson | |

9.10 - 9.50 | G.Kresse |
VASP: linear response and hybrid functionals |

9:50 - 10:30 | P.Blaha |
Electronic structure, atomic forces and structural relaxations by WIEN2k |

10:30 - 11:00 | Coffee break | |

11:00 - 11:40 | H.Schober, W.Paulus, T.Berthier, O.Hernandez, M.Ceretti, S.Eibl, M.Johnson, M.Plazanet, and C.Lamberti | Dynamic instability at the origin of oxygen ion conduction in solid oxides at ambient temperature |

11:40 - 12:20 | W.Wunderlich | Phonons in SrTiO3 analyzed by difference bond-length spectrum |

12:20 - 12:40 | D.J.Bull, D.Moser, and D.K.Ross | Vibrational modes in light-metal imides and amides for hydrogen storage |

12:40 - 14:10 | Lunch at DEMEL Hotel / ADESSO Restaurant | |

Chairman | H.Schober | |

14:10 - 14:50 | T.J.Frankcombe | Anisotropic phonon effects in complex metal hydrides |

14:50 - 16:20 | Poster Session | Leave posters during the whole Workshop |

15:30 - 16:00 | Coffee break | |

16:20 - 17:00 | K.Parlinski | Lattice dynamics with PHONON |

17:00 - 19:00 | Tutorial Session | Tutorial could be served later than 19:00 |

Friday, 7 December, 2007 | ||

Chairman | G.Kresse | |

9:00 - 9:40 | M.Johnson |
Inter-molecular hydrogen bonds; from temperature-driven proton transfer in molecular crystals to denaturation of DNA |

9:40 - 10:00 | N.Verdal, M.R.Hudson, A.J.Ramirez-Cuesta, and B.S.Hudson | Strong hydrogen bonds in trialkali hydrogendisulfates studies with inelastic neutron scattering and periodic density functional theory |

10:00 - 10:20 | M.M.Koza, H.Mutka, L.Capogna, M.Johnson, A.Leithe-Jasper, R.Viennois, P.Rogl, and Z.Hiroi | Vibrational dynamics of nano-cage based thermoelectric materials - skutterudites, clathrates and osmates. |

10:20 - 10:50 | Coffee break | |

10:50 - 11:30 | M.Krisch | Recent advances in inelastic x-ray scattering from phonons |

11:30 - 11:50 | P.Piekarz, K.Parlinski, and A.M.Oleś | Mechanism of the Verwey phase transition in magnetite |

11:50 - 12:10 | S.Stankov, P.Piekarz, A.Barla, K.Parlinski, and R.Rueffer | Lattice dynamics of Sm and Eu metallic films by nuclear inelastic scattering of synchrotron radiation |

12:10 - 12:30 | J.Bouchet | Lattice dynamics of the light actinides |

12:30 - 14:00 | Lunch at DEMEL Hotel / ADESSO Restaurant | |

Chairman | P.Blaha | |

14:00 - 14:20 | A.Kiejna and E.Wachowicz | Effect of impurities on grain boundary cohesion in iron |

14:20 - 14:40 | B.Vanschaeybrouck, B.Willems, D.Torumba, K.Paredis, H.Kaibe, and S.Cottenier | Phonon information as a useful ingredient in the search for the high pressure phase of RSb |

14:40 - 15:00 | W.Gebicki | Lattice dynamics and Raman scattering of GaN:Mn crystals |

15:00 - 15:20 | T.Hickle, M. Uijttewaal, B.Grabowski, and J.Neugebauer | Determination of symmetry reduced structures by a soft-phonon analysis in magnetic shape memory alloys |

15:20 - 15:40 | A.Postnikov and O.Pages | Impurity vibration modes in diluted semiconductor alloys |

15:40 - 16:10 | Coffee break | |

16:10 - 16:30 | K.Hummer and G.Kresse | Lattice dynamics of the group IV semiconductors: An ab initio study using screened hybrid density functionals |

16:30 - 16:50 | L.A.Falkovsky | Phonon dispersion in graphene |

16:50 - 17:10 | H.Wu, D.I.Khomskii, and L.H.Tjeng | Orbital physics in the 1D cobaltates and 2D ruthenate |

17:10 - 17:30 | D.De Sousa Meneses, B.Rousseau, and P.Echegut | Software for retrieving the phonon response from infrared spectra |

18:40 | Bus departure from Pod Kolumnami Hotel | |

18:50 | Bus departure from Demel Hotel | |

19:00 - | Conference Dinner | |

Saturday, 8 December, 2007 | ||

Chairman | M.Krisch | |

9:00 - 9:20 | O.Pages, A.Chafi, and A.Postnikov |
Phonon mode behavior in semiconductor alloys: A percolation-based unified picture |

9:20 - 9:40 | B.Grabowski, T.Hickel, and J.Neugebauer | From ab initio to materials properties: accuracy and error bars of DTF thermodynamics |

9:40 - 10:00 | D.Y.Kim, P.Larsson, C.M.Araujo, and R.Ahuja | Lattice vibration in the phase transition of solid oxygen: epsilon- and zeta- phase |

10:00 - 10:20 | O.Osmani | Ab initio calculations of phononic temperatures by relaxation of hot electrons |

10:20 - 10:50 | Coffee break | |

10:50 - 11:10 | P.Scharoch , J.Peisert, and J.Neugebauer | Understanding the temperature dependent surface multilayer relaxation of Al(110): Ab initio approach |

11:10 - 11:30 | J.-L.Battaglia and A.Kusiak | Thermal diffusivity and effusivity of thin layers based on thermoreflectance with femtosecond laser pulse |

11:30 - 11:50 | A.Hanish, B.Krenzer, S.Moellenbeck, T.Pelka, P.Schneider, and M.Horn-von Hoegen | Thermal boundary resistence and discrete phonon spectrum of ultrathin Bi(111) heterolayers on Si(001): an ultrafast time resolved electron diffraction study |

11:50 - 12:10 | J.Sjakste, V.Tyuterev, and N.Vast | Ab initio method for the electron-phonon scattering times in semiconductors |

12:10 | Closing |

#### Poster Session

- A.Audzijonis, G.Gaigalas, L.Zigas, R.Sereika, A.Cerskus, A.Pauliukas, and R. Zaltauskas, Ab initio investigation of the vibrational spectra of a SbSI(Sb
_{2}S_{3})_{0.15}crystals in harmonic approximation. - Y.Bilotsky, M.Gasik, and P.Tomchuk, Suppression of phonons radiated by hot electrons in metal nanoparticles.
- M.V.Bojorquez-Avitia, M.Quintana-Ruiz, J.L.Ricardo-Chavez, and J.L.Rodriguez-Lopez, Nanoscale heat transfer simulations at semiconductor systems.
- L.Capogna, M.Johnson, A.Hiess, K.-Y.Choi, V.P.Gnezdilov, P.Lemmens, and B.Keimer, Ab initio phonon calculations in magnetic systems.
- H.Djani-AitAissa, A.Kellou, H.Aourag, and M.Drir, Ab initio study of Fe substitution in Bi
_{4}Ti_{3}O_{12}ferroelectric layered structure. - D.Heinert, C.Schwarz, A.Schroeter, R.Nawrodt, R.Neubert, M.Thuerk, W.Vodel, A.Tuennermann, and P.Seidel, Mechanical spectroscopy of low loss materials at cryogenic temperatures.
- P.T.Jochym, Magnetic properties and lattice dynamics of iron bearing multilayers.
- T.Jaron and W.Grochala, New polymorphic high-pressure phase of compressed AgF
_{2}, which is electronically 2-dimensional and antiferromagnetic. - M.P.Jigato, The spin-orbit coupling of quantum-well states in Pb(111) thin films.
- A.Kislov, A.Larin, A.Nikiforov, and S.Popov, Localized vibrations of anion vacancies in alkali chlorides MeCl (Me
^{+}= Rb^{+}, K^{+}, Na^{+}). - D.Kurzydłowski and W.Grochala, Stable polymorphs of elusive AuF at high pressure as accessed from phonon calculations.
- D.Legut, Phonon calculations of CsNiF
_{3}from first principles. - J.Lazewski, Phonons of iron monolayer on W(110).
- M.Łopuszyński aynd J.M.Majewski, Valence force field models for group-III nitrides revisited - accuracy checks and parameter refinement based on ab initio phonon calculations.
- D.Moser and D.J.Bull, A zone-centre supercell vibrational analysis of novel ternary transition metal doped magnesium hydrides.
- S.Owczarek, E.Wachowicz, and A.Kiejna, Monte-Carlo study of oxidation 3C-SiC(100) 3x2 surface.
- J.Piechota and Z.Lodziana, Elastic properties of the normal and inverted MgX2O4 (Mg=Al, Ga, In) spinels.
- O.I.Pursky and V.A.Konstantinov, The relaxation time approximation to isochoric thermal conductivity of orientationally disordered molecular crystals. Effect of the translation-rotation coupling on the heat transfer.
- A.Rudenko and V.G.Mazurenko, Ab initio vibrational spectrum of the i-AlCuFe quasicrystal approximant.
- S.Sawai, S.Uno, M.Okamoto, Y.Tsuchiya, S.Oda, and H.Mizuta, Phonon properties of ultra thin silicon films,
- D.Sedmidubsky and J.Machacek, Cohesive energy, lattice dynamics and heat capacity of AnN and AnO
_{2.} - A.Siegel, K.Parlinski, and U.D.Wdowik, Phase diagram of AlN from ab initio calculations.
- I.Yu.Sklyadneva, R.Heid, K.-P.Bohnen, P.M.Echnique, and E.V.Chulkov, Ab initio calculation of electron-phonon coupling at Pd(111) surface.
- P.Starowicz, C.Battaglia, F.Clerc, A.Prodan, L.Despont, H.J.P. van Midden, A.Szytuła, M.G.Garnier, and P.Aebi, Charge density waves and superconductivity in ZrTe
_{3}. - M.Sternik, The metastable bcc-Co structure studied from first principle.
- T.Stopa, B.Wiendlocha, J.Tobola, S.Kaprzyk, P.Pecheur, and H.Scherrer, Study of electron transport properties in disordered half-Heusler semiconductors.
- V.Syvokon and K.Nasyedkin, The coupled phonon-ripplon oscillations and melting of two-dimensional electron crystal.
- A.A.Valladares, A.Valladares, and R.M.Valladares, Studies of the phonon density of states in ab initio generated amourphous structures of pure silicon.
- Ye.O.Vekhov and V.N.Grigor'ev, The universality of energy spectrum parameters of phonon and vacancy excitations in solid helium.
- U.D.Wdowik and K.Parlinski, Lattice dynamics of CoO from first principles.
- B.Wiendlocha, J.Tobola, and S.Kaprzyk, Electronic structure and disordered local moments state of magnetocaloric materials Mn_(1-x)T_(x)As and Fe_(2-x)T_(x).
- J.Wrobel and J.Piechota, Phonon dispersion relations and phase stability of ZnO polymorphs.
- Z.Wu and S.Hanagud, Ab initio techniques to formulate constitutive equations of mixtures.
- M.Zbiri, M.Johnson, H.Mutka, C.Payen, and H.Schober, Phonon-driven magnetic relaxation in pyrochlore slab frustrated magnet SCGO: a DFT study of the SGO material.

#### Tutorials:

Three computer rooms with 35 PC, and with tutors present, are available during the Workshop. You may learn there the usage of the Phonon program, try its options and run number of examples. Demo-Phonon version with all options, but for very limited number of space groups are available free.