3rd Workshop on ab initio phonon calculations
Cracow, 2 - 4 December, 2010
Organised by:
- Institute of Nuclear Physics, Polish Academy of Sciences, Cracow
- Institute of Technology, Pedagogical University of Cracow
Steering Committee:
- Krzysztof Parlinski (Chairman)
- Peter Blaha
- Mark Johnson
- Georg Kresse
- Michael Krisch
- Helmut Schober
Sponsors:
- Polish Academy of Sciences
Organising Committee:
- Paweł T. Jochym
- Małgorzata Litwiniszyn
- Jan Łażewski
- Przemysław Piekarz
- Agata Siegel
- Małgorzata Sternik
- Urszula Wdowik
Invited speakers (not completed):
- Peter Blaha
- Mark Johnson
- Georg Kresse
- Michael Krisch
- Krzysztof Parlinski
Scope:
Phonons are present in any crystalline material. They determine the system temperature.
Moreover, they describe the spectroscopic properties, many macroscopic quantities, like elastic constants, mean square displacements, dielectric constant, heat capacity, heat conductivity, superceonductivity, ferroelectricity, diffusion, play a significant role in phase transitions, phase diagrams, chemical reactions, etc. Phonon properties are modified by the presence of defects, disorder, grain boundaries, dislocations, show specific behaviour on surfaces, decorated surfaces, interfaces and amorphous systems.
A deep understanding of phonons is especially important in systems featuring strong electron-phonon and/or magnetic-phonon couplings. Phonons are measured by a number of sophisticated techniques: inelastic coherent and incoherent neutron scattering, coherent x-ray scattering, nuclear inelastic scattering, infrared absorption, and Raman scattering.
The main goal of the Workshop is to review the method of calculating phonons in crystalline systems, which is based on supercell approach and uses the Hellmann-Feynman forces derived from ab initio calculations. The DFT ab initio codes, such as VASP or Wien2k provide tools to derive complete sets of such atomic forces. The harmonic phonon properties of bulk crystals, with or without defects,
surfaces, interfaces and similar systems can be calculated with the use of this method. Furthermore, the quasiharmonic approximation allows to treat the mentioned systems at finite temperature, which is a necessary step for extending DFT results to describe the systems in the complete manner.
Attendance:
The Workshop is open for participants from areas where the DFT and phonon computations are not yet a routine practice. Scientists working in the fields of physics, chemistry, materials engineering, mineralogy, geophysics are very welcome.
The number of participants will be limited to about fifty.
Deadline for registration is October 16, 2010.
Oral presentations:
The Steering Committee will select a few invited talks and oral presentations from the submitted Abstracts.
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