Non adiabatic vibrational spectra from first principles

Project Information

Non adiabatic phonon

Grant agreement ID: 911070

Project closed

Start date 1 June 2013

End date 31 May 2014

Funded under

• Specific programme "People" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013)

Total cost € 15 000,00

EU contribution € 15 000,00

Coordinated by

CENTRO DE INVESTIGACION Y DE ESTUDIOS AVANZADOS DEL INSTITUTO POLITECNICO NACIONAL
Mexico

Objective

We submit to consideration of the 7th framing EU program, Marie Curie Incoming Fellowship
program, a research project in the field of computational material science to explore material thermal properties of homogeneous systems. We propose this project with the idea of setting up long term collaborations between the groups in Mexico and Germany. The proposed research program is aimed to understand, to develop and to characterize systems with novel properties originating from electronic correlations and in particular of systems where the electron-phonon coupling plays an important role in its thermal response. In that respect, we expect to use and implement two different recent proposed methodologies, which allow us to explore the non adiabatic contribution and anharmonic effects to the phonon spectra. This physical phenomena has been reported to have relevance in layered materials, such as graphene, MgB2, CaC6 and in most superconductor systems. Basically we will be implementing, within the ELK code(elk.sourceforge.net) two different methodologies to characterize thermal behavior away from the adiabatic approximation (a) a self consistent phonon calculation, where the atoms within the unit cell are displaced by a Bose-Einstein factor, such that they are able to reach a new stable minima as function of temperature (b) a fist order perburbation on the changes on the stationary forces after a time dependent perburbation
on the ionic displacements is imposed into the system.

Fields of science (EuroSciVoc)

CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques.

• engineering and technology › nanotechnology › nano-materials › two-dimensional nanostructures › graphene
• natural sciences › physical sciences › atomic physics
• natural sciences › physical sciences › electromagnetism and electronics › superconductivity

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Programme(s)

• FP7-PEOPLE - Specific programme "People" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013)

Topic(s)

• FP7-PEOPLE-2011-IIF - Marie Curie Action: "International Incoming Fellowships"

Call for proposal

FP7-PEOPLE-2011-IIF
See other projects for this call

Funding Scheme

MC-IIFR - International incoming fellowships (Return phase)

Coordinator

CENTRO DE INVESTIGACION Y DE ESTUDIOS AVANZADOS DEL INSTITUTO POLITECNICO NACIONAL

• EU contribution: € 15 000,00
• Address: AVENIDA INSTITUTO POLITECNICO NACIONAL 2508 ; 07360 Mexico ; Mexico
• Activity type: Higher or Secondary Education Establishments
• Total cost: No data