Francesc Illas

Dr. Francesc Illas

orcid

Research Focus & Metrics

Academic Career Length

43Years (1984-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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20 March 2011 in Nature Materials
Verified
Journal Article
Closed access
GVGeorgi Vayssilov
Georgi Vayssilov
YLYaroslava Lykhach
Yaroslava Lykhach
AMAnnapaola Migani
Annapaola Migani
TSThorsten Staudt
Thorsten Staudt
GPGalina P. Petrova
Galina P. Petrova
JLJörg Libuda
Jörg Libuda

7 May 2012 in Journal of the American Chemical Society
Verified
Journal Article
Closed access
ABAlbert Bruix
Albert Bruix
JRJosé A. Rodriguez
José A. Rodriguez
PRPedro J. Ramírez
Pedro J. Ramírez
SSSanjaya D. Senanayake
Sanjaya D. Senanayake
JEJaime Evans
Jaime Evans
FIFrancesc Illas
Francesc Illas

11 January 2007 in Physical Review B
Verified
Journal Article
Open access
PDF file
CLChristoph Loschen
Christoph Loschen
JCJavier Carrasco
Javier Carrasco
Konstantin M. NeymanKonstantin M. Neyman
Konstantin M. Neyman
FIFrancesc Illas
Francesc Illas
The electronic structure and properties of cerium oxides (CeO2 and Ce2O3) have been studied in the framework of the LDA+U and GGA(PW91)+U implementations of density functional theory. The dependence of selected observables of these materials on the effective U parameter has been investigated in detail. The examined properties include lattice constants, bulk moduli, density of states, and formation energies of CeO2 and Ce2O3. For CeO2, the LDA+U results are in better agreement with experiment than the GGA+U results whereas for the computationally more demanding Ce2O3 both approaches give comparable accuracy. Furthermore, as expected, Ce2O3 is much more sensitive to the choice of the U value. Generally, the PW91 functional provides an optimal agreement with experiment at lower U energies than LDA does. In order to achieve a balanced description of both kinds of materials, and also of nonstoichiometric CeO2−x phases, an appropriate choice of U is suggested for LDA+U and GGA+U schemes. Nevertheless, an optimum value appears to be property dependent, especially for Ce2O3. Optimum U values are found to be, in general, larger than values determined previously in a self-consistent way.

1 January 1996 in Journal of the American Chemical Society
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Journal Article
Closed access
JCJordi Casanovas
Jordi Casanovas
JRJosep Manel Ricart
Josep Manel Ricart
JRJaime Rubio-Martinez
Jaime Rubio-Martinez
FIFrancesc Illas
Francesc Illas
JJJuan Miguel Jiménez-Mateos
Juan Miguel Jiménez-Mateos

1 December 2007 in Journal of the American Chemical Society
Verified
Journal Article
Closed access
MBMercè Boronat
Mercè Boronat
Patricia ConcepcionPatricia Concepcion
Patricia Concepcion
ACAvelino Corma
Avelino Corma
Silvia Gonzalez PerezSilvia Gonzalez Perez
Silvia Gonzalez Perez
FIFrancesc Illas
Francesc Illas
PSPedro Serna
Pedro Serna

11 June 2014 in Angewandte Chemie International Edition
Verified
Journal Article
Closed access
PDF file
ABAlbert Bruix
Albert Bruix
YLYaroslava Lykhach
Yaroslava Lykhach
IMIva Matolinova
Iva Matolinova
ANArmin Neitzel
Armin Neitzel
TSTomas Skala
Tomas Skala
Konstantin M. NeymanKonstantin M. Neyman
Konstantin M. Neyman