2^nd Workshop on ab initio phonon calculations

Cracow, 6-8 December, 2007

Workshop Site:

Lecture Hall of W.Danka, 1 floor, Pedagogical University,
ul.Podchorążych 2, Kraków

Programme:

Wednesday, 5 December, 2007
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(Sb₂S₃)_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 Bi₄Ti₃O₁₂ 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 AgF₂, 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 CsNiF₃ 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 ZrTe₃.
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.

Lecture Hall equipment:

Lecture Hall W.Danka is equipped with a stationary computer beamer and a PC available for the presentations. Please, handle your CD with presentation (Power Point) well before the talk, so that it can be installed on PC. You may also use own computer which can be plugged to the beamer. Overhead projector, and blackbords are also available. Invited talks are 40 minutes (including 10 minutes discussion). Oral contribution are 20 minutes (including 5 minutes discussion)

Posters:

Posters can be displayed during the whole Workshop, in the same place where coffee is served. The available area is 120 x 100 cm (H x W).

Tutorials:

Three computer rooms with 35 PC, and with tutors present, will be 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 will be available free.

2nd Workshop on ab initio phonon calculations