Xavier Rocquefelte

Version française

Dr. Xavier Rocquefelte

Assistant-Professor

Phone: +33 (0)2 40 37 39 97

Email: Xavier.Rocquefelte@cnrs-imn.fr

Last updated : 03/12/2009

Electronic Structures

DFT modelling combined to experimental techniques (XRD, NMR, IR/Raman, EELS, …)

Optical properties modelling (optical channel concept)

Defect Chemistry of phosphorescent, photocatalytic and photovoltaic materials

Member of :

Summary:

Fields of Interest

Events

Selected publications

Biography

Selected conferences

Science web sites for the public

Illustrations

GDR DFT++

Fields of Interest

I’m working for a Materials Science Institute, “Institut des Matériaux Jean Rouxel (CNRS-Université UMR 6502)”, in Nantes, near the west coast of France. My work is mainly concerned with computer modelling of energy-related materials, using state-of-the-art theories to properly simulate the related X-ray (XAS, XPS), dielectric (EELS, Ellipsometry), vibrational (IR/Raman) and nuclear (RMN) signals. More specifically, I am developing a strategy combining DFT modelling with experiments to elucidate the defects chemistry in photo-active materials (photovoltaic, phosphorescent and photocatalytic).

This theoretical activity is in close contact with experiments, with a permanent dialog between the more recent theoretical and experimental developments in the field of Materials Science.

Events

June 11-16 2012: ICAMM 2012 & VASP workshop

http://www.cnrs-imn.fr/ICAMM_2012/

June 28 - July 1^st, 2011: 18^th WIEN2k Workshop (Invited speaker)

http://www.mri.psu.edu/conferences/wien/2011/index.asp

July 5 – July 10, 2010: 17^th WIEN2k Workshop and 1^st ICAMM conference (Chairman)

http://www.cnrs-imn.fr/ICAMM_2010/

Selected Publications

X. Rocquefelte, K. Schwarz, P. Blaha , Comment on “High-T_c Ferroelectricity Emerging from Magnetic Degeneracy in Cupric Oxide” , Phys. Rev. Lett. 107 , 239701 (2011).

Key aspects: Magnetic exchange, mapping analysis, highly-correlated electrons, hybrid functional.

http://prl.aps.org/abstract/PRL/v107/i23/e239701

A. Lafond, X. Rocquefelte, M. Paris, C. Guillot-Deudon and V. Jouenne, Crystal Chemistry and Electronic Structures of the Photovoltaic Buffer Layer, (In_1-xAl_x)₂S₃, Chem. Mater. , ASAP (2011).

Key aspects: photovoltaic materials, defect chemistry, NMR spectroscopy,

http://pubs.acs.org/doi/abs/10.1021/cm201830

J . Lhoste, X. Rocquefelte, K. Adil, R. Dessapt, S. Jobic, M. Leblanc, V. Maisonneuve, and M. Bujoli-Doeuff, A New Organic-Inorganic Hybrid Oxyfluorotitanate [Hgua]₂ (Ti₅ O₅ F₁₂) as a Transparent UV Filter , Inorg. Chem.50, 5671–5678 (2011)

Key aspects: UV absorber, optical properties simulation, hybrid organic-inorganic materials

http://pubs.acs.org/doi/abs/10.1021/ic200407h

G. Denis, X. Rocquefelte, P. Deniard, M.-H. Whangbo, S. Jobic, Site preference of Eu²+ dopants in the (Ba,Sr)_13-x Al_22-2x Si 10+2x0 66 phosphor and its effect on the luminescence properties: Density functional investigation , J. Mater. Chem., DOI: 10.1039/b914374b (2009)
Key aspects: Phosphorescent materials, defect chemistry, site preference of dopant ions, DFT atomic relaxation.

http://pubs.rsc.org/en/Content/ArticleLanding/2009/JM/b914374b

X. Rocquefelte, S.E. Boulfelfel,. M. Ben Yahia, J. Bauer, J.-Y. Saillard,. J.-F. Halet, Structural preference versus metal within the MB₂ C₂ (M = Mg, Sc, Ca, Y, Ln) phases: The coloring problem revisited by DFT calculations, Angew. Chem. 46, 7542 (2005)
Key aspects: Structural resolution based on the combination of Nuclear Magnetic Resonance spectroscopy and DFT modelling.

doi.wiley.com/10.1002/anie.200503080

X. Rocquefelte , F. Goubin, H.-J. Koo, M.-H. Whangbo, S. Jobic, Investigation of the origin of the empirical relationship between refractive index and density on the basis of first principles calculations for the refractive indices of various TiO₂ phases , Inorg. Chem. 43,2246 (2004).
Key aspects: Coupling of EELS spectroscopy and DFT modelling, proposition of the new concept of “optical channel” to tune the optical properties of solid state materials.

http://pubs.acs.org/doi/abs/10.1021/ic035383r

Biography

Full-Researcher position, CNRS delegation (01/2010-09/2010) ,

Assistant-Professor position, Institut des Matériaux Jean Rouxel (since 2005),

Temporary Teaching&Researcher fellowship, LCSIM (CNRS UMR6511 Rennes) (2004-2005),

Temporary Researcher fellowship (AUVIB industrial project) , Institut des Matériaux Jean Rouxel (2002-2004),

Marie Curie Researcher fellowship, Louvain-La-Neuve University (2001-2004),

PhD Theoretical Chemistry in Material Science, University of Nantes (2001).

Selected conferences

DFTEM 2006 - Vienna, Austria (.pdf 2,5Mo)

ISBB 2005 - Hamburg, Germany (.pdf 4,1Mo)

ICAMM 2012 - Nantes, France (http://www.cnrs-imn.fr/ICAMM_2012/index.html)

Science web sites for the public understanding

http://www.cnrs-imn.fr/FDLS_09/

http://www.cnrs-imn.fr/Grand_Public/

Illustrations

Cover page of Inorganic Chemistry for the theoretical investigation of the TiO₂ optical properties.

Frontispiece at the beginning of the communication section of Angewandte Chemie for solving the B/C ordering in MB₂C₂
(M = Mg, Sc, Ca, Y, Ln) phases.


		Version française	Dr. Xavier Rocquefelte Assistant-Professor Phone: +33 (0)2 40 37 39 97 Email: Xavier.Rocquefelte@cnrs-imn.fr
	Last updated : 03/12/2009
	Electronic Structures DFT modelling combined to experimental techniques (XRD, NMR, IR/Raman, EELS, …) Optical properties modelling (optical channel concept) Defect Chemistry of phosphorescent, photocatalytic and photovoltaic materials
Member of :
		Summary:	Fields of Interest Events Selected publications Biography Selected conferences Science web sites for the public Illustrations
GDR DFT++
	Fields of Interest I’m working for a Materials Science Institute, “Institut des Matériaux Jean Rouxel (CNRS-Université UMR 6502)”, in Nantes, near the west coast of France. My work is mainly concerned with computer modelling of energy-related materials, using state-of-the-art theories to properly simulate the related X-ray (XAS, XPS), dielectric (EELS, Ellipsometry), vibrational (IR/Raman) and nuclear (RMN) signals. More specifically, I am developing a strategy combining DFT modelling with experiments to elucidate the defects chemistry in photo-active materials (photovoltaic, phosphorescent and photocatalytic). This theoretical activity is in close contact with experiments, with a permanent dialog between the more recent theoretical and experimental developments in the field of Materials Science.



	Events June 11-16 2012: ICAMM 2012 & VASP workshop http://www.cnrs-imn.fr/ICAMM_2012/ June 28 - July 1^st, 2011: 18^th WIEN2k Workshop (Invited speaker) http://www.mri.psu.edu/conferences/wien/2011/index.asp July 5 – July 10, 2010: 17^th WIEN2k Workshop and 1^st ICAMM conference (Chairman) http://www.cnrs-imn.fr/ICAMM_2010/

	Selected Publications X. Rocquefelte, K. Schwarz, P. Blaha , Comment on “High-T_c Ferroelectricity Emerging from Magnetic Degeneracy in Cupric Oxide” , Phys. Rev. Lett. 107 , 239701 (2011). Key aspects: Magnetic exchange, mapping analysis, highly-correlated electrons, hybrid functional. http://prl.aps.org/abstract/PRL/v107/i23/e239701 A. Lafond, X. Rocquefelte, M. Paris, C. Guillot-Deudon and V. Jouenne, Crystal Chemistry and Electronic Structures of the Photovoltaic Buffer Layer, (In_1-xAl_x)₂S₃, Chem. Mater. , ASAP (2011). Key aspects: photovoltaic materials, defect chemistry, NMR spectroscopy, http://pubs.acs.org/doi/abs/10.1021/cm201830 J . Lhoste, X. Rocquefelte, K. Adil, R. Dessapt, S. Jobic, M. Leblanc, V. Maisonneuve, and M. Bujoli-Doeuff, A New Organic-Inorganic Hybrid Oxyfluorotitanate [Hgua]₂ (Ti₅ O₅ F₁₂) as a Transparent UV Filter , Inorg. Chem.50, 5671–5678 (2011) Key aspects: UV absorber, optical properties simulation, hybrid organic-inorganic materials http://pubs.acs.org/doi/abs/10.1021/ic200407h G. Denis, X. Rocquefelte, P. Deniard, M.-H. Whangbo, S. Jobic, Site preference of Eu²+ dopants in the (Ba,Sr)_13-x Al_22-2x Si 10+2x0 66 phosphor and its effect on the luminescence properties: Density functional investigation , J. Mater. Chem., DOI: 10.1039/b914374b (2009) Key aspects: Phosphorescent materials, defect chemistry, site preference of dopant ions, DFT atomic relaxation. http://pubs.rsc.org/en/Content/ArticleLanding/2009/JM/b914374b X. Rocquefelte, S.E. Boulfelfel,. M. Ben Yahia, J. Bauer, J.-Y. Saillard,. J.-F. Halet, Structural preference versus metal within the MB₂ C₂ (M = Mg, Sc, Ca, Y, Ln) phases: The coloring problem revisited by DFT calculations, Angew. Chem. 46, 7542 (2005) Key aspects: Structural resolution based on the combination of Nuclear Magnetic Resonance spectroscopy and DFT modelling. doi.wiley.com/10.1002/anie.200503080 X. Rocquefelte , F. Goubin, H.-J. Koo, M.-H. Whangbo, S. Jobic, Investigation of the origin of the empirical relationship between refractive index and density on the basis of first principles calculations for the refractive indices of various TiO₂ phases , Inorg. Chem. 43,2246 (2004). Key aspects: Coupling of EELS spectroscopy and DFT modelling, proposition of the new concept of “optical channel” to tune the optical properties of solid state materials. http://pubs.acs.org/doi/abs/10.1021/ic035383r

	Biography Full-Researcher position, CNRS delegation (01/2010-09/2010) , Assistant-Professor position, Institut des Matériaux Jean Rouxel (since 2005), Temporary Teaching&Researcher fellowship, LCSIM (CNRS UMR6511 Rennes) (2004-2005), Temporary Researcher fellowship (AUVIB industrial project) , Institut des Matériaux Jean Rouxel (2002-2004), Marie Curie Researcher fellowship, Louvain-La-Neuve University (2001-2004), PhD Theoretical Chemistry in Material Science, University of Nantes (2001).

	Selected conferences
	DFTEM 2006 - Vienna, Austria (.pdf 2,5Mo) ISBB 2005 - Hamburg, Germany (.pdf 4,1Mo) ICAMM 2012 - Nantes, France (http://www.cnrs-imn.fr/ICAMM_2012/index.html)

	Science web sites for the public understanding http://www.cnrs-imn.fr/FDLS_09/ http://www.cnrs-imn.fr/Grand_Public/

	Illustrations

	Cover page of Inorganic Chemistry for the theoretical investigation of the TiO₂ optical properties.	Frontispiece at the beginning of the communication section of Angewandte Chemie for solving the B/C ordering in MB₂C₂ (M = Mg, Sc, Ca, Y, Ln) phases.