NON ADIABATIC PHONON

Non adiabatic vibrational spectra from first principles

Coordinatore	CENTRO DE INVESTIGACION Y DE ESTUDIOS AVANZADOS DEL INSTITUTO POLITECNICO NACIONAL    more  Organization address address: AVENIDA INSTITUTO POLITECNICO NACIONAL 2508 city: MEXICO postcode: 7360 contact info Titolo: Dr. Nome: Trapaga Cognome: Gerardo Email: send email Telefono: 524422000000
Nazionalità Coordinatore	Mexico [MX]
Totale costo	15˙000 €
EC contributo	15˙000 €
Programma	FP7-PEOPLE Specific programme "People" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013)
Code Call	FP7-PEOPLE-2011-IIF
Funding Scheme	MC-IIFR
Anno di inizio	2013
Periodo (anno-mese-giorno)	2013-06-01   -   2014-05-31

 Partecipanti

#	participant	country	role	EC contrib. [€]
1	CENTRO DE INVESTIGACION Y DE ESTUDIOS AVANZADOS DEL INSTITUTO POLITECNICO NACIONAL  Organization address address: AVENIDA INSTITUTO POLITECNICO NACIONAL 2508 city: MEXICO postcode: 7360 contact info Titolo: Dr. Nome: Trapaga Cognome: Gerardo Email: send email Telefono: 524422000000	MX (MEXICO)	coordinator	15˙000.00

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 Obiettivo del progetto (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.'

Introduzione (Teaser)

An EU-funded project conducted extensive research into crystalline materials with extraordinary thermal properties.