Publications

Papers from the SIN team and collaborators related to the development or the use of FDMNES

2023

M. Ramakrishnan, Y. Joly, Q. N. Meier, M. Fechner, M. Porer, S. Parchenko, Y. W. Windsor, E. M. Bothschafter, F. Lichtenberg, and U. Staub
Antiferromagnetic spin canting and magnetoelectric multipoles in h-YMnO3
Phys. Rev. Research 5, 013203 (2023)
DOI: 10.1103/PhysRevResearch.5.013203

2022

Y. Joly, A. Y. Ramos and O. Bunău
Finite-difference method for the calculation of X-ray spectroscopies
in International Tables for Crystallography
Volume I, X-ray Absorption Spectroscopy and Related Techniques (2022)
ISBN : 978-1-119-43394-1
DOI : 10.1107/S1574870722001598

Yvonne Gründer, Christopher A. Lucas, Paul B. J. Thompson, Yves Joly, Yvonne Soldo-Olivier
Charge reorganization at the adsorbate covered electrode surface probed through in situ resonant x-ray diffraction combined with ab initio modelling
J. Phys. Chem. C 126, 4612-4619 (2022).
DOI: 10.1021/acs.jpcc.1c09857

Alessandro Longo, Francesco Giannici, Maria Pia Casaletto, Mauro Rovezzi, Christoph Sahle, Pieter Glatzel, Yves Joly, Antonino Martorana
The Dynamic Role of Gold d-orbitals during CO oxidation under aerobic conditions
ACS Catal. 12, 3615-3627 (2022).
DOI: 10.1021/acscatal.1c05739

Yvonne Soldo-Olivier, Eric Sibert, Maurizio De Santis, Yves Joly, and Yvonne Gründer
Unraveling the Charge Distribution at the Metal-Electrolyte Interface Coupling in Situ Surface Resonant X‑Ray Diffraction with Ab Initio Calculations
ACS Catal. 12, 2375-2380 (2022).
DOI: 10.1021/acscatal.1c05307

2021

T.P.H. Sidiropoulos, N. Di Palo, D.E. Rivas, S. Severino, M. Reduzzi, B. Nandy, B. Bauerhenne, S. Krylow, T. Vasileiadis, T. Danz, P. Elliott, S. Sharma, K. Dewhurst, C. Ropers, Y. Joly, K. M. E. Garcia, M. Wolf, R. Ernstorfer, J. Biegert
Probing the energy conversion pathways between light, carriers and lattice in real time with attosecond core-level spectroscopy
Phys. Rev. X 11, 041060 (2021).
DOI: 10.1103/PhysRevX.11.041060

O. Bunău, A. Y. Ramos, and Y. Joly
The FDMNES code
in International Tables for Crystallography
Volume I, X-ray Absorption Spectroscopy and Related Techniques (2021).
ISBN: 978-1-119-43394-1
DOI : 10.1107/S1574870720003304

Frank M.F. de Groot, Hebatalla Elnaggar, Federica Frati, Ru-pan Wang, Mario U. Delgado-Jaime, Michel van Veenendaal, Javier Fernandez-Rodriguez, Maurits W. Haverkort, Robert J. Green, Gerrit van der Laan, Yaroslav Kvashnin, Atsushi Hariki, Hidekazu Ikeno, Harry Ramanantoanina, Claude Daul, Bernard Delley, Michael Odelius, Marcus Lundberg, Oliver Kuhn, Sergey I. Bokarev, Eric Shirley, John Vinson, Keith Gilmore, Mauro Stener, Giovanna Fronzoni, Piero Decleva, Peter Kruger, Marius Retegan, Yves Joly, Christian Vorwerk, Claudia Draxl, John Rehr, Arata Tanaka
2p x-ray absorption spectroscopy of 3d transition metal systems
Journal of Electron Spectroscopy and Related Phenomena 249, 147061 (2021).
DOI: 10.1016/j.elspec.2021.147061

Annika T. Schmitt, Yves Joly, Kai S. Schulze, Berit Marx-Glowna, Ingo Uschmann, Benjamin Grabiger, Hendrik Bernhardt, Robert Loetzsch, Amélie Juhin, Jérôme Debray, Hans-Christian Wille, Hasan Yavaş, Gerhard G. Paulus, and Ralf Röhlsberger
Disentangling x-ray dichroism and birefringence via high-purity polarimetry
Optica 8, 56-61 (2021).
DOI: 10.1364/OPTICA.410357

Lucia Amidani, Gavin B. M. Vaughan, Tatiana V. Plakhova, Anna Yu. Romanchuk, Evgeny Gerber, Roman Svetogorov, Stephan Weiss, Yves Joly, Stepan N. Kalmykov, Kristina O. Kvashnina
The Application of HEXS and HERFD XANES for Accurate Structural Characterisation of Actinide Nanomaterials: The Case of ThO2
Chem. Eur. J. 27, 252-263 (2021).
DOI: 10.1002/chem.202003360

2020

Stephan Geprägs, Christoph Klewe, Sibylle Meyer, Dominik Graulich, Felix Schade, Marc Schneider, Sonia Francoual, Stephen P. Collins, Katharina Ollefs, Fabrice Wilhelm, Andrei Rogalev, Yves Joly, Sebastian T. B. Goennenwein, Matthias Opel, Timo Kuschel, and Rudolf Gros
Static magnetic proximity effects and spin Hall magnetoresistance in Pt/Y3Fe5O12 and inverted Y3Fe5O12/Pt bilayers
Phys. Rev. B 102, 214438 (2020).
DOI: 10.1103/PhysRevB.102.214438

Paul G. Evans, Samuel D. Marks, Stephan Geprägs, Maxim Dietlein, Yves Joly, Minyi Dai, Jiamian Hu, Laurence Bouchenoire, Paul B. J. Thompson, Tobias U. Schülli, Marie-Ingrid Richard, Rudolf Gross, Dina Carbone, and Danny Mannix
Resonant nanodiffraction x-ray imaging reveals role of magnetic domains in complex oxide spin caloritronics
Science Advances 6 (40), eaba9351 (2020).
DOI : 10.1126/sciadv.aba9351

Shefali Vaidya, Oleksandra Veselska, Antonii Zhadan, Maria Diaz-Lopez, Yves Joly, Pierre Bordet, Nathalie Guillou, Christophe Dujardin, Gilles Ledoux, François Toche, Rodica Chiriac, Alexandra Fateeva, Satoshi Horike and Aude Demessence
Transparent and luminescent glasses of gold thiolate coordination polymers
Chem. Sci. 11, 6815 (2020).
DOI: 10.1039/D0SC02258F

T. Kołodziej, I. Biało, W. Tabiś, M. Zubko, J Żukrowski, K. Łątka, J.E. Lorenzo, C. Mazzoli, Z. Kąkol, A Kozłowski, Z Tarnawski, E. Wilke, P. Babik, V. Chlan, R . Řezníček, H. Štěpánková, P. Novák, Y. Joly, J. Niewolski, and J. M. Honig
Changes of magnetite structure induced by magnetic field observed by resonant X-ray diffraction and Mössbauer spectroscopy
Phys. Rev. B 102, 075126 (2020).
DOI: 10.1103/PhysRevB.102.075126

Maria Diaz-Lopez, Philip A. Chater, Yves Joly, Olivier Proux, Jean-Louis Hazemann,  Pierre Bordet and Valerie Pralong
Reversible densification in nano-Li2MnO3 cation disordered rock-salt Li-ion battery cathodes
J. Mater. Chem. A, 8, 10998-11010 (2020).
DOI:10.1039/d0ta03372c

Marianne Marchioni, Chiara Battocchio, Yves Joly, Christelle Gateau, Silvia Nappini, Igor Pis, Pascale Delangle, Isabelle Michaud-Soret, Aurélien Deniaud, and Giulia Veronesi Thiolate-Capped Silver Nanoparticles: Discerning Direct Grafting from Sulfidation at the Metal−Ligand Interface by Interrogating the Sulfur Atom
J. Phys. Chem. C 124, 13467−13478 (2020).
DOI: 10.1021/acs.jpcc.0c03388

Maria Diaz-Lopez, Sergey A. Guda and Yves Joly
Crystal Orbital Overlap Population and X‑ray Absorption Spectroscopy
J. Phys. Chem. A 124, 6111–6118 (2020).
DOI: 10.1021/acs.jpca.0c04084

2019

Amélie Juhin, Stephen P. Collins, Yves Joly, Maria Diaz-Lopez, Kristina Kvashnina, Pieter Glatzel, Christian Brouder, and Frank de Groot
Measurement of f orbital hybridization in rare earths through electric dipole-octupole interference in X-ray absorption spectroscopy
Phys. Rev. Materials 3, 120801(R) (2019).
DOI : 10.1103/PhysRevMaterials.3

Agnès Gorczyca, Pascal Raybaud, Virginie Moizan, Yves Joly, Céline Chizallet
Atomistic models for highly-dispersed PtSn/γ-Al3O2 catalysts : ductility and dilution affect the affinity for hydrogen ChemCatChem 11, 3941 (2019).
DOI : 10.1002/cctc.201900429

Leandro Andrini, Germán J. Soldano, Marcelo M. Mariscal, Félix G. Requejo and Yves Joly
Structure stability of free copper nanoclusters : FSA-DFT Cu-building and FDM-XANES study
J. Elec. Spec. and Relat. Phenom. 235, 1-7 (2019).
DOI : 10.1016/j.elspec.2019.05.005

Maurizio De Santis, Aude Bailly, Ian Coates, Stéphane Grenier, Olivier Heckmann, Karol Hricovini, Yves Joly, Véronique Langlais, Aline Y. Ramos, Christine Richter, Xavier Torrelles, Stéphanie Garaudée, Olivier Geaymond and Olivier Ulrich
Epitaxial growth and structure of cobalt ferrite thin films with large inversion parameter on Ag(001)
Acta Cryst. B75, (1), 8-17 (2019).
DOI : 10.1107/S2052520618016177

V. Ilakovac, A. Louat, A. Nicolaou, J.-P. Rueff, Y. Joly, and V. Brouet
Oxygen states in La and Rh doped Sr2IrO4 probed by ARPES and O K-edge RIXS
Phys. Rev. B 99, 035149 (2019).
DOI : 10.1103/PhysRevB.99.035149

Ondřej Šipr, Wilayat Khan, Yves Joly and Ján Minár
Ca and S K-edge XANES of CaS calculated by different methods : influence of full potential, core hole and Eu doping
J. Synchrotron Rad. 26, 152-158 (2019).
DOI : 10.1107/S1600577518016144

2018

Maria Diaz-Lopez, Yves Joly, Melanie Freire, Claire V. Colin, Olivier Proux, Valerie Pralong, and Pierre Bordet
Operando X-ray Absorption Spectroscopy and Emission Kβ1,3 Study of the Manganese Redox Activity in High-Capacity Li4Mn2O5 Cathode
J. Phys. Chem. C, 122 (51), 29586-29597 (2018).
DOI : 10.1021/acs.jpcc.8b09397

N. Gurung, N. Leo, S. P. Collins, G. Nisbet, G. Smolentsev, M. García-Fernández, K. Yamaura, L. J. Heyderman U. Staub, Y. Joly, D. D. Khalyavin, S. W. Lovesey and V. Scagnoli
Direct observation of electron density reconstruction at the metal-insulator transition in NaOsO3
Phys. Rev. B 98, 115116 (2018).
DOI : 10.1103/PhysRevB.98.115116

Maria Diaz-Lopez, Melanie Freire, Yves Joly, Claire V. Colin, Henry E. Fischer, Nils Blanc, Nathalie Boudet, Valerie Pralong, and Pierre Bordet
Local Structure and Lithium Diffusion Pathways in Li4Mn2O5 High Capacity Cathode Probed by Total Scattering and XANES
Chem. Mater. 30, 9, 3060-3070 (2018).
DOI : 10.1021/acs.chemmater.8b00827

Yves Joly About spin-orbit in the Multiple Scattering Theory
in « Multiple Scattering Theory for Spectroscopies »
Edited by Didier Sébilleau, Keisuke Hatada, Hubert Ebert
Serie : Springer Proceedings in Physics, Vol. 204, 363-368 (2018).
DOI : 978-3-319-73811-6_25

S. Grenier, A. Bailly, A. Y. Ramos, M. De Santis, Y. Joly, J. E. Lorenzo, S. Garaudée, M. Frericks, S. Arnaud, N. Blanc, and N. Boudet
Verwey transition in magnetite ultrathin film by Resonant X-ray Scattering Phys. Rev. B 97, 104403 (2018).
DOI : 10.1103/PhysRevB.97.104403

Yves Joly, Antoine Abisset, Aude Bailly, Maurizio De Santis, Farid Fettar, Stéphane Grenier, Danny Mannix, Aline Y. Ramos, Marie-Claire Saint-Lager, Yvonne Soldo-Olivier, Jean-Marc Tonnerre, Sergey A. Guda, and Yvonne Gründer
Simulation of surface resonant x-ray diffraction
J. Chem. Theory Comput. 14, 973-980 (2018).
DOI : 10.1021/acs.jctc.7b01032

2017

V. Ilakovac, S. Carniato, P. Foury-Leylekian, S. Tomi J.-P. Pouget, P. Lazić, Y. Joly, K. Miyagawa, K. Kanoda, and A. Nicolaou
Resonant inelastic x-ray scattering probes the electron-phonon coupling in the spin liquid k-(BEDT-TTF)2Cu2(CN)3
Phys. Rev. B 96, 184303 (2017).
DOI : 10.1103/PhysRevB.96.184303

R. D. dos Reis, L. S. I. Veiga, C. A. Escanhoela Jr., J. C. Lang, Y. Joly, F. G. Gandra, D. Haskel, and N. M. Souza-Neto
Unraveling 5f-6d hybridization in uranium compounds via spin-resolved L-edge spectroscopy
Nature Communications (2017).
DOI : 10.1038/s41467-017-01524-1

N. Bouldi, N. J. Vollmers, C. G. Delpy-Laplanche, Y. Joly, A. Juhin, Ph. Sainctavit, Ch. Brouder, M. Calandra, L. Paulatto, F. Mauri, and U. Gerstmann
X-ray magnetic and natural circular dichroism from first principles : Calculation of K- and L1-edge spectra
Phys. Rev. B 96, 085123 (2017).
DOI : 10.1103/PhysRevB.96.085123

T. Vitova, I. Pidchenko, D. Fellhauer, P.S. Bagus, Y. Joly, T. Pruessmann, S. Bahl, E. Gonzalez-Robles, J. Rothe, M. Altmaier, M. A. Denecke, and H. Geckeis
The role of the 5f valence orbitals of early actinides in chemical bonding
Nature Communications (2017).
DOI : 10.1038/NCOMMS16053

Yves Joly, Chiara Cavallari, Sergey A. Guda, and Christoph J. Sahle
Full potential simulation of x-ray Raman scattering spectroscopy
J. Chem. Theory Comput. 13, 2172-2177 (2017).
DOI : 10.1021/acs.jctc.7b00203

M. Ramakrishnan, Y. Joly, Y. W. Windsor, L. Rettig, A. Alberca, E. M. Bothschafter, P. Lejay, R. Ballou, V. Simonet, V. Scagnoli, and U. Staub
Crystal symmetry lowering in chiral multiferroic Ba3TaFe3Si2O14 observed by x-ray magnetic scattering
Phys. Rev. B 95, 205145 (2017).
DOI : 10.1103/PhysRevB.95.205145

H. Garad, F. Fettar, F. Gay, Y. Joly, S. Auffret, B. Rodmacq, B. Dieny, and L. Ortega
Temperature Variation of Magnetic Anisotropy in Pt/Co/AlOx Trilayers
Phys. Rev. Applied 7, 034023 (2017).
DOI : 10.1103/PhysRevApplied.7.034023

2016

Christophe Lefevre, Alexandre Thomasson, Francois Roulland, Vincent Favre-Nicolin, Yves Joly, Yusuke Wakabayashi, Gilles Versini, Sophie Barre, Cedric Leuvrey, Anna Demchenko, Nathalie Boudet and Nathalie Viart
Resonant X-Ray Diffraction Determination of the Cationic Distribution in Oxides thin films : An Example with Epitaxial Thin Films of the Ga2-xFexO3 Magnetoelectric Compound
J. App. Cryst. 49, 1308–1314 (2016).

A. A Guda, S. A. Guda, M. A. Soldatov, K. A. Lomachenko, A. L. Bugaev, C. Lamberti, W. Gawelda, C. Bressler, G. Smolentsev, A. V. Soldatov, Y. Joly
Finite difference method accelerated with sparse solvers for structural analysis of the metal-organic complexes
Proceedings of the 16th International Conference on X-ray Absorption Fine Structure (XAFS16),
J. of Phys. : Conf. Ser. 712, 012004 (2016).

Anthony Lannes, Alain Manceau, Mauro Rovezzi, Pieter Glatzel, Yves Joly, and Isabelle Gautier-Luneau
Intramolecular Hg…pi Interactions of d-Character with Non-Bridging Carbon and Sulfur Atoms in Mercury-Thiophene and Mercury-Arene Complexes
Dalton Trans. 45, 14035 (2016).

Hiroshi Nakajima, Tomoyasu Usui, Yves Joly, Motohiro Suzuki, Yusuke Wakabayashi, Tsuyoshi Kimura, Yoshikazu Tanaka
Quadrupole moments in chiral material DyFe3(BO3)4 observed by resonant x-ray diffraction
Phys. Rev. B 93, 144116 (2016).

Yves Joly and Stéphane Grenier
Theory of X-ray Absorption Near Edge Structure
chapter 4, in X-Ray Absorption and X-ray Emission Spectroscopy : Theory and Applications
Edited by J. A. van Bokhoven and C. Lamberti, Wiley and sons (2016).
ISBN : 978-1-118-84423-6.

Jay Daniel Bourke, Christopher Thomas Chantler and Yves Joly
Extended X-ray Absorption Fine Structure Calculations Using the Finite Difference Method
J. Synchrotron Rad. 23, 551-559 (2016).

2015

Alain Manceau, Cyprien Lemouchi, Mauro Rovezzi, Martine Lanson, Pieter Glatzel, Kathryn L. Nagy, Isabelle Gautier-Luneau, Yves Joly, and Mironel Enescu
Structure, Bonding, and Stability of Mercury Complexes with Thiolate and Thioether Ligands from High-Resolution XANES Spectroscopy and First-Principles Calculations
Inorg. Chem. 54, 11776−11791 (2015).

B. Barbiellini, Y. Joly, Kenji Tamasaku
Explaining the x-ray nonlinear susceptibility of diamond and silicon near absorption edges
Phys. Rev. B 92, 155119 (2015).

Chiara Maurizio, Tiziana Cesca, Giovanni Perotto, Boris Kalinic, Niccolò Michieli, Carlo Scian, Yves Joly, Giancarlo Battaglin, Paolo Mazzoldi, and Giovanni Mattei
Core-shell-like Au sub-nanometer clusters in Er-implanted silica
Nanoscale 7, 8968 (2015).

V. Ilakovac, S. Boulfaat, Y. Joly, 1.-M. Flank, P. Lagarde, M. Žitnic, M. Fialin, H. Berger, L. Forró
Role of sulfur in BaVS3 probed by S K-edge absorption spectroscopy
Proceedings of International School and Workshop on Electronic Crystals (ECRYS), Cargèse, France (August 11-23 2014).
Physica B 460, 191-195 (2015).

Sergey A. Guda, Alexander A. Guda, Mikhail A. Soldatov, Kirill A. Lomachenko , Aram L. Bugaev, Carlo Lamberti, Wojciech Gawelda, Christian Bressler, Grigory Smolentsev, Alexander V. Soldatov, Yves Joly
Optimized Finite Difference Method for the Full-Potential XANES Simulations : Application to Molecular Adsorption Geometries in MOFs and Metal-Ligand Intersystem Crossing Transients
J. Chem. Theory Comput. 11, 4512-4521 (2015).
DOI: 10.1021/acs.jctc.5b00327

2014

Agnès Gorczyca, Virginie Moizan-Baslé, Celine Chizallet, Olivier Proux, William Del Net, Eric Lahera, Jean-Louis Hazemann, Pascal Raybaud, Yves Joly
Monitoring Morphology and Hydrogen Coverage of Nanometric Pt/ gamma-Al2O3 Particles by In Situ HERFD–XANES and Quantum Simulations
Angewandte Chemie International Edition, 53, 12426 (2014).

B. Barbiellini, J. N. Hancock, C. Monney, Y. Joly, G. Ghiringhelli, L. Braicovich, and T. Schmitt
Inelastic x-ray scattering from valence electrons near absorption edges of FeTe and TiSe2
Phys. Rev. B 89, 235138 (2014).

Yves Joly, Yoshikazu Tanaka, Delphine Cabaret, Stephen P. Collins
Chirality, birefringence and polarization effects in alpha-quartz studied by resonant elastic x-ray scattering
Phys. Rev. B 89, 224108 (2014).

S. Grenier and Y. Joly Basics of Resonant Elastic X-ray Scattering theory
J. Phys. : Conference Series 519, 012001 (2014).
DOI:10.1088/1742-6596/519/1/012001

Padmanabhan Balasubramanian, Ruchika Yadav, Harikrishnan S. Nair, H.M. Tsai, Y. Joly, J.F. Lee, Suja Elizabeth, B.R. Sekhar, C.W. Pao, W.F. Pong
Electronic structure of Nd1-xYxMnO3 from Mn K edge absorption spectroscopy and DFT methods
Solid State Communications 181, 50-53 (2014).

S. W. Lovesey, V. Scagnoli, A. N. Dobrynin, Y. Joly and S. P. Collins
Effects of dispersion and absorption in resonant Bragg diffraction of x-rays
J. Phys. : Condens. Matter 26, 125504 (2014).

Samuel Tardif, Andrey Titov, Emmanuel Arras, Ivetta Slipukhina, El-Kébir Hlil, Salia Cherifi, Yves Joly, Matthieu Jamet, André Barski, Joël Cibert, Erkin Kulatov, Yurii A. Uspenskii, and Pascal Pochet
X-ray magnetic circular dichroism in (Ge,Mn) compounds : Experiments and modeling
J. Magn. Magn. Mater., 354, 151-158 (2014).

2013

H. Garad, L. Ortega, A. Y. Ramos Y. Joly, F. Fettar, S. Auffret, B. Rodmacq, B. Diény, O. Proux, and A. I. Erko
Competition between CoOx and CoPt phases in Pt/Co/AlOx semi tunnel junctions
J. Appl. Phys. 114, 053508 (2013).

Aline Y. Ramos, Hélio C. N. Tolentino, Marcio Soares, Stéphane Grenier, Oana Bunau, Yves Joly, François Baudelet, Fabrice Wilhelm, Andrei Rogalev, Raquel A. Souza, Narcizo M. Souza-Neto, Olivier Proux, Denis Testemale, Alberto Caneiro
Emergence of ferromagnetism and Jahn-Teller distortion in LaMn1-xCrxO3 (x < 0.15)
Phys. Rev. B 87, 220404(R) (2013).

Asma Tougerti, Elise Berrier, Anne-Sophie Mamede, Camille La Fontaine, Valérie Briois , Yves Joly, Edmond Payen, Jean-François Paul, Sylvain Cristol
Synergy between XANES spectroscopy and DFT to Elucidate the Amorphous Structure of Heterogeneous Catalysts : TiO2-Supported Molybdenium Oxide Catalysts
Angew. Chem. Int. Ed., 52, 1-6 (2013).

S. P. Collins, I. Dolbnya, B. A. Palmer, G. R. Edwards-Gau, A. Morte-Ródenas, B. M. Kariuki, G. Keat Lim, K. D. M. Harris and Y. Joly,
X-ray Birefringence in highly Anisotropic Materials Proceedings of 11th International Conference on Synchrotron Radiation Instrumentation (SRI 2012).
Journal of Physics : Conference Series 425, 132015 (2013).

N. Chen, E. Kim, Z. Arthur, R. Daenzer, J. Warner, G. P. Demopoulos, Y. Joly, D. T. Jiang
XAFS Study of Arsenical Nickel Hydroxide
Proceedings of the XAFS XV conference, Beijing, China (22-28 July 2012).
J. Phys. : Conf. Ser. 430, 012092 (2013).

2012

Yves Joly, Steve P. Collins, Stéphane Grenier, Helio C. N. Tolentino, and Maurizio De Santis
Birefringence and polarization rotation in resonant x-ray diffraction
Phys. Rev. B 86, 220101(R) (2012).

Asma Tougerti, Isabelle Llorens, Francesco D’Acapito, Emiliano Fonda, Jean-Louis Hazemann, Yves Joly, Dominique Thiaudiere, Michel Che, Xavier Carrier
Surface Science Approach to the Solid-Liquid Interface : Surface-Dependent Precipitation of Ni(OH)2 on alpha-Al2O3 Surfaces
Angew. Chem. Int. Ed., 51, 7697-701 (2012).

Etienne Gheeraert, Amit Kumar, Etienne Bustaret, Laurent Ranno, Laurence Magaud, Y. Joly, Sakura Pascarelli, Matthew Ruffoni, Devesh Kumar Avasthi, Hisao Kanda
Investigation of nickel lattice sites in diamond : Density functional theory and x-ray absorption near-edge structure experiments
Phys. Rev. B 86, 054116 (2012).

K. C. Kaspar, A. Ney, A. N. Mangham, S. M. Heald, Y. Joly, V. Ney, F. Wilhelm, A. Rogalev, F. Yakou, and S. A. Chambers
Structure of epitaxial (Fe,N) codoped rutile TiO2 thin films by x-ray absorption
Phys. Rev. B 86, 035322 (2012).

Yves Joly, Sergio Di Matteo, Oana Bunau
Resonant X-ray diffraction : Basic theoretical principles
European Physical Journal – Special Topics 208, 21 (2012).

Oana Bunau and Yves Joly,
Full potential x-ray absorption calculations using time dependent density functional theory
J. Phys. : Condens. Matter 24, 215502 (2012).

Oana Bunau and Yves Joly,
Time-dependent density functional theory applied to x-ray absorption spectroscopy
Phys. Rev. B 85, 155121 (2012).

Aline Y. Ramos, Cinthia Piamonteze, Hélio C. N. Tolentino, Narcizo M. Souza-Neto, Oana Bunau, Yves Joly, Stéphane Grenier, Jean-Paul Itié, Néstor E. Massa, José A. Alonso, and Maria J. Martinez-Lopez
Stability of Ni sites across the pressure-induced insulator-to-metal transition in YNiO3
Phys. Rev. B 85, 045102 (2012).

Asma Tougerti, Sylvain Cristol, Elise Berrier, Valérie Briois, Camille La Fontaine, Françoise Villain, and Yves Joly,
XANES study of rhenium oxide compounds at the L1 and L3 absorption edges
Phys. Rev. B 85, 125136 (2012).

2011

Ph. Leininger, V. Ilakovac, Y. Joly, E. Schierle, E. Weschke, O. Bunau, H. Berger, J.-P. Pouget, P. Foury-Leylekian
Ground State of the Quasi-1D Compound BaVS3 Resolved by Resonant Magnetic X-Ray Scattering
Phys. Rev. Lett. 106, 167203 (2011).

A. Y. Ramos, N. M. Souza-Neto, H. C. N. Tolentino, O. Bunau, Y. Joly, S. Grenier, J.-P. Itié, A.-M. Flank, P. Lagarde and A. Caneiro
Bandwidth-driven nature of the pressure-induced metal state of LaMnO3
Eur. Phys. Lett. 96, 36002 (2011).

Edmond Payen, Laurent Barthe, Élise Berrier, Juliette Blanchard, Valérie Briois, Xavier Carrier, Michel Che, Sylvain Cristol, Anne Griboval-Constant, Jingping Hong, Yves Joly, Andrei Khodakov, Camille La Fontaine, Éric Marceau, Pascale Massiani, Asma Tougerti,
Spectroscopie d’absorption de rayons X et catalyse hétérogène
Actualité Chimique 356-57, 20-28 (2011).

2010

T. A. W. Beale, S. B. Wilkins, R. D. Johnson, S. R. Bland, Y. Joly, T. R. Forrest, D. F. McMorrow, F. Yakhou, D. Prabhakaran, A. T. Boothroyd and P. D. Hatton
Antiferromagnetically Spin Polarized Oxygen Observed in Magnetoelectric TbMn2O5
Phys. Rev. Lett. 105, 087203 (2010).

S. Pascarelli, M. P. Ruffoni, A. Trapananti, O. Mathon, M. Pasquale, A. Magni, C. P. Sasso, F. Celegato, E. Olivetti, Y. Joly and D. Givord
4f charge-density deformation and magnetostrictive bond strain observed in amorphous TbFe2 by x-ray absorption spectroscopy
Phys. Rev. B 81, 020406(R) (2010).

O. Bunau, R.-M. Galéra, Y. Joly, M. Amara and S. E. Luca
Resonant magnetic and multipolar scattering at the neodymium L2,3 absorption edges in the antiferroquadrupolar phase of NdMg
Phys. Rev. B 81, 144402 (2010).

A. Al-Zein, G. Fraysse, J. Rouquette, Ph. Papet, J. Haines, B. Hehlen, C. Levelut, G. Aquilanti, Y. Joly
Zr-shift at the origin of the exceptional piezoelectric properties of PbZr0.52Ti0.48O3
Phys. Rev. B 81, 174110 (2010).

T. A. W. Beale, R. D. Johnson, Y. Joly, S. R. Bland, P. D. Hatton, L. Bouchenoire, C. Mazzoli, D. Prabhakaran, and A. T. Boothroyd
Resonant x-ray scattering from the 4p quadrupole moment in YVO3
Phys. Rev. B 82, 024195 (2010).

S. R. Bland, B. Detlefs, S. B. Wilkins, T. A. W. Beale, C. Mazzoli, Y. Joly, P. D. Hatton, J. E. Lorenzo, S. D. Brown, V. A. M. Brabers
Resonant x-ray scattering and full polarisation analysis of forbidden half-integer reflections in magnetite
Proceedings of 2nd Workshop on Polarized Neutrons and Synchrotron X-Rays for Magnetism Bonn, Germany (Aug 02-05, 2009).
Journal of Physics Conference Series 211, 012009 (2010).

R. D. Johnson, T. A. W. Beale, Y. Joly Y, S. R. Bland, P. D. Hatton, C. Mazzoli, L. Bouchenoire, D. Prabhakaran, A. T. Boothroyd
Observed and calculated energy spectra of Bragg-forbidden reflections in YVO3
Proceedings of International Conference on Magnetism (ICM 2009), Karlsruhe, Germany (July 26-31, 2009).
Journal of Physics Conference Series 200, 012073 (2010).

2009

S. B. Wilkins, S. Di Matteo, T. A.W. Beale, Y. Joly, C. Mazzoli, P. D. Hatton, P. Bencok, F. Yakhou, V. A. M. Brabers
Critical reexamination of resonant soft x-ray Bragg forbidden reflections in magnetite
Phys. Rev. B 79, 201102(R) (2009).

O. Bunau and Y. Joly
Self-consistent aspects of x-ray absorption calculations
J. Phys. : Condens. Matter 21, 345501 (2009). DOI: 10.1088/0953-8984/21/34/345501

S. R. Bland, B. Detlefs, S. B. Wilkins, T. A. W. Beale, C. Mazzoli, Y. Joly, P. D. Hatton, J. E. Lorenzo and V. A. M. Brabers
Full polarization analysis of resonant superlattice and forbidden x-ray reflections in magnetite
J. Phys. : Condens. Matter 21, 485601 (2009).

G. Beutier, E. Ovchinnikova, S. P. Collins, V. E. Dmitrienko, J. E. Lorenzo, J.-L. Hodeau, A. Kirfel, Y. Joly, A. A. Antonenko, V. A. Sarkisyan and A. Bombardi
Interplay of inequivalent atomic positions in resonant x-ray diffraction of Fe3BO6
Proceedings of the 13th Workshop on Dynamical Phenomena at Surfaces, Cambridge, England, (July 2008).
J. Phys. : Condens. Matter 21, 265402 (2009).

Y. Joly, O. Bunau, J. E. Lorenzo, R.-M Galéra, S. Grenier, B. Thomson
Self-consistency, Hubbard, spin-orbit and other advances in the FDMNES code to simulate XANES and RXD experiments
Proceedings of the XAFS XIV conference, Camerino, Italy (26-31 July 2009).
Journal of Physics : Conference Series 190, 012007 (2009).

Aline Y. Ramos, Hélio Tolentino, Narcizo Souza-Neto, Alberto Caneiro, Yves Joly, Jean-Paul Itié, Anne-Marie Flank, Pierre Lagarde
Local scale ordering in LaMnO3 under pressure : x-ray absorption study
Proceedings of the XAFS XIV conference, Camerino, Italy (26-31 July 2009).
Journal of Physics : Conference Series 190, 012096 (2009).

Narcizo Souza-Neto, Aline Y. Ramos, Hélio Tolentino, Yves Joly
Depth dependent local structures in CoPt thin films
Proceedings of the XAFS XIV conference, Camerino, Italy (26-31 July 2009).
Journal of Physics : Conference Series 190, 012112 (2009).

2008

R.-M. Galéra, Y. Joly, A. Rogalev, N. Binggeli
The quadrupolar contribution to x-ray magnetic circular dichroism in REZn compounds
J. Phys. : Condens. Matter 20, 395217 (2008).

Y. Joly, J. E. Lorenzo, E. Nazarenko, J.-L. Hodeau, D. Mannix, C. Marin
Low-temperature structure of magnetite studied using resonant x-ray scattering
Phys. Rev. B 78, 134110 (2008).

2007

E. Nazarenko, J. E. Lorenzo, Y. Joly, J.-L. Hodeau, D. Mannix, C. Marin
Resonant X-ray diffraction studies on the charge ordering in magnetite (vol97, pg056403, 2006)
Phys. Rev. Lett. 98, 089902 (2007).

S. Grenier, V. Kiryukhin, S-W.cheong, B. G. Kim, J. P. Hill, K. J. Thomas, J. M. Tonnerre, Y. Joly, U. Staub, V. Scagnoli
Observation of orbital ordering and Jahn-Teller distortions supporting the Wigner-crystal model in highly doped Bi1-xCaxMnO3
Phys. Rev. B 75, 085101 (2007).

J. Goulon, N. Jaouen, A. Rogalev, F. Wilhelm, Ch. Goulon-Ginet, Ch. Brouder, Y. Joly, E. N. Ovchinnikova, V. E. Dmitrienko
Vector part of optical activity probed with x-rays in hexagonal ZnO
J. Phys. : Condens. Matter 19, 156210 (2007).

M. P. Lemeshko, E. S. Nazarenko, A. A. Gonchar, L. A.Reznichenko, T. I. Nedoseykina, A. A. Novakovich, O. Mathon, Y. Joly, R. V. Vedrinskii
Phase transitions in lead-free piezoelectric ceramics : Study of local atomic structure
Eur. Phys. Lett. 77, 26003 (2007).

N. Jaouen, A. C. Dhaussy, J. P. Itie, A. Rogalev, S. Marinel, Y. Joly
High-pressure dependent ferroelectric phase transition in lead titanate
Phys. Rev. B 75, 224115 (2007).

M. P. Lemeshko, E. S. Nazarenko, A. A. Gonchar, L. A. Reznichenko, T. I. Nedoseykina, A. A. Novakovich, O. Mathon, Y. Joly, R. V. Vedrinskii
EXAFS studies of the local atomic structure of the lead-free piezoelectric ceramics KxNa1-xNbO3 over the temperature range 10-1023 K
Phys. Rev. B 76, 134106 (2007).

D. Mannix, D. F. McMorrow, R. A. Ewings, A. T. Boothroyd, D. Prabhakaran, Y. Joly, B. Janousova, C. Mazzoli, L. Paolasini, S. B. Wilkins
X-ray scattering study of the order parameters in multiferroic TbMnO3
Phys. Rev. B 76, 184420 (2007).

Y. Joly, E. Nazarenko, J. E. Lorenzo, S. Di Matteo, C. R. Natoli.
Study of the electronic structure in oxides using absorption and resonant x-ray scattering
Proceedings of the XAFS XIII conference, Stanford (9-14 July 2006).
AIP Conference Proceedings 882, Edited by B. Hedman and P. Pianetta, 89-93 (2007).

2006

R. V. Vedrinskii, E. S. Nazarenko, M. P. Lemeshko, V. Nassif, O. Proux, A. A. Novakovich, Y. Joly
Temperatrure dependent XAFS studies of local atomic structure of the perovskite-type zirconates
Phys. Rev. B, 73, 134109 (2006).

S. Fagot, P. Foury-Leylekian, S. Ravy, J.-P. Pouget, E. Lorenzo, Y. Joly, M. Greenblatt, M. V. Lobanov, and G. Popov
X-ray anomalous scattering investigation of BaVS3
Phys. Rev. B 73, 033102 (2006).

E. Nazarenko, J. E. Lorenzo, Y. Joly, J.-L. Hodeau, D. Mannix, C. Marin
Resonant X-ray diffraction studies on the charge ordering in magnetite
Phys. Rev. Lett. 97, 056403 (2006).

S. Di Matteo, Y. Joly
Parity and time-reversal breaking effects detected by resonant x-ray scattering
Phys. Rev. B 74, 014403 (2006).

A. M. Kolchinskaya, A. N. Artemév, V. E. Dmitrienko, F. V. Zabelin, A. G. Maevskii, E. N. Ovchinnikova, A. P. Oreshko, V. A. Sarkisyan , Y. Joly
Numerical simulation of experimental resonance absorption spectra and diffraction of synchrotron radiation in yttrium iron garnet
Crystallography Reports 51, 192-200 (2006).

I. Marri, C. M. Bertoni, P. Ferriani, Y. Joly
Angular and polarization dependence of x-ray resonant elastic scattering in transition metals
Phys. Rev. B 74, 212410 (2006).

A. V. Soldatov, G. E. Yalovega, V. L. Masalova, Y. Joly, S. Adam, A. Lobo, T. Möller.
Small copper nanoclusters : X-ray absorption analysis
Proceedings of the 20th International Conference on X-ray and Inner-shell Processes, Melbourne, Australia (4-8 july 2005).
Radiation Physics and Chemistry 75, 1519-1521 (2006).

G. Smolentsev, A. V. Soldatov, Y. Joly, S. Pascarelli, G. Aquilanti.
Beyond muffin-tin model for theoretical analysis of As K-edge XANES of InAs
Proceedings of the 20th International Conference on X-ray and Inner-shell Processes, Melbourne, Australia (4-8 july 2005).
Radiation Physics and Chemistry 75, 1571-1573 (2006).

A. V. Soldatov, G. Smolentsev, A. Kravtsova, G. Yalovega, M. C. Feiters, G. A. Metselaar, Y. Joly.
X-ray absorption near-edge spectroscopic study of nickel catalysts
Proceedings of the 20th International Conference on X-ray and Inner-shell Processes, Melbourne, Australia (4-8 july 2005).
Radiation Physics and Chemistry 75, 1866-1868 (2006).

2005

J. Goulon, Ch. Goulon-Ginet, A. Rogalev, F. Wilhelm, N. Jaouen, D. Cabaret, Y. Joly, G. Dubois, S. Brandès, R. Guilard, R. J. P. Corriu
A study using X-ray absorption and emission spectroscopies of dioxygen binding xerogels incorporating cyclam units complexed with copper salts
European Journal of Inorganic Chemistry 13, 2714-2726 (2005).

S. Di Matteo, Y. Joly, C. R. Natoli
Detection of electromagnetic multipoles by resonant x-ray spectroscopies
Phys. Rev. B 72, 144406-144411 (2005).

M. C. Feiters, G. A. Metselaar, B. B. Wentzel, R. J. M. Nolte, S. Nikitenko, D. C. Sherrington, Y. Joly, G. Y. Smolentsev, A. N. Kravtsova, A. V. Soldatov
X-ray Absorption Spectroscopic Studies of Nickel Catalysts for Epoxidation
Ind. Eng. Chem. Res. 44, 8631-8640 (2005).

Ch. Goulon-Ginet, J. Goulon, A. Rogalev, F. Wilhelm, N. Jaouen, G. Dubois, S. Brandès, G. David, R. Guilard, R. J. P. Corriu, D. Cabaret, Y. Joly
Structure of dioxygen binding xerogels incorporating cyclam units complexed with CuCl2 salts
Proceedings of the XAFS XII conference, Malmö, Suède (23-27 June 2003).
Phys. Scripta, T115, 681-684 (2005).

E.N.Ovchinnikova, A.P.Oreshko, Y.Joly, A.Kirfel, B.P.Tolochko, V.E.Dmitrienko
Thermal-Motion-Induced Resonant Reflections at the Ge K-edge : Calculation of the Intensity Dependence on Atomic Displacements
Proceedings of the XAFS XII conference, Malmö, Sweden (23-27 June 2003).
Phys. Scripta T115, 252-254, (2005).

2004

Y. Joly, S. Di Matteo, C. R. Natoli
Ab initio simulations of resonant x-ray scattering on the insulating phase of V2O3 compared with recent experiment
Phys. Rev. B 69, 224401-224411 (2004).

D. Testemale, J.-L. Hazemann, G. Pokrovski, Y. Joly, J. Roux, R. Argoud, O. Geaymond
Structural and electronic evolution of As(OH)3 molecule in high temperature aqueous solutions : An X-ray absorption investigation
J. Chem. Phys., 121, 8973-8982 (2004).

2003

Y. Joly
Calculating X-ray absorption near edge structure at very low energy
J. Synchrotron Rad. 10, 58-63 (2003).

S. Di Matteo, Y. Joly, C.R. Natoli
Critical reexamination of the non-reciprocal x-ray gyrotropy in V2O3
Phys. Rev. B 67, 195105-195109 (2003).

S. Di Matteo, Tapan Chatterji, Y. Joly, A. Stunault, J. A. Paixao, R. Suryanarayanan, G. Dhalenne, A. Revcolevschi
Resonant x-ray scattering from LaSr2Mn2O7 at the Mn K edge
Phys. Rev. B 68, 24414-24420 (2003).

Y. Joly, S. Grenier, J. E. Lorenzo
Resonant x-ray-diffraction study of the charge ordering in NaV2O5
Phys. Rev. B 68, 104412-104415 (2003).

S. Di Matteo, Y. Joly, A. Bombardi, L. Paolasini, F. de Bergevin, C. R. Natoli
Local Chiral-Symmetry Breaking in Globally Centrosymmetric Crystals
Phys Rev. Lett. 91, 257402-257405 (2003).

2002

S. Grenier, A. Toader, J. E. Lorenzo, Y. Joly, B. Grenier, S. Ravy, L. P. Regnault, H. Renevier, J. Y. Henry, J. Jegoudez, A. Revcolevschi
X-ray anomalous scattering investigations on the charge order in α’-NaV2O5
Phys. Rev. B 65, 180101-180104 (2002).

J.-P. Rueff, F. Bartolomé, M. Krisch, Y. Joly, J.-L. Hodeau, L. Marques, M. Mezouar, A. Kaprolat, M. Lorenzen, F. Sette
X-ray Raman scattering from the carbon K edge in polymerized C60 : experiment and theory
J. Phys. : Condens. Matter 14, 11635-11641 (2002).

2001

J. García, G. Subías, M. G. Proietti, J. Blasco, H. Renevier, J.-L. Hodeau, Y. Joly
Absence of charge ordering below the Verwey transition temperature in magnetite
Phys. Rev. B 63, 54110-54115 (2001).

Y. Joly
X-ray absorption near edge structure calculations beyond the muffin-tin approximation
Phys. Rev. B 63, 125120-125129 (2001). DOI: 10.1103/PhysRevB.63.125120

H. Renevier, Y. Joly, J. García, G. Subías, M. G. Proietti, J.-L. Hodeau, J. Blasco
Diffraction anomalous fine structure of forbidden Bragg reflections : charge localization and structure of the octahedral site in magnetite
Proceedings of the XAFS XI conference, Ako, Japan (26-31 July 2000).
J. Synchrotron Rad. 8, 390-392 (2001).

D. Cabaret, Ch. Brouder, M.-A. Arrio, P. Sainctavit, Y. Joly , A. Rogalev and J. Goulon
Natural linear dichroism in pyrite (FeS2) : experiments and calculations
Proceedings of the XAFS XI conference, Ako, Japan (26-31 July 2000).
J. Synchrotron Rad. 8, 460-462 (2001).

2000

J. Garcia, G. Subias, M. G. Proietti, H. Renevier, J.-L. Hodeau, Y. Joly, J. Blasco, M. C. Sanchez, J.-F. Bérar
Resonant forbidden reflections in magnetite
Phys. Rev. Lett. 85, 578-581 (2000).

1999

Y. Joly, D. Cabaret, H. Renevier, C. R. Natoli
Electron Population Analysis by Full Potential X-ray Absorption Simulation
Phys. Rev. Lett. 82, 2398-2401 (1999).

M. Benfatto, Y. Joly, C. R. Natoli
Critical reexamination of the experimental evidence of orbital ordering in LaMnO3 and La0.5Sr1.5MnO4
Phys. Rev. Lett. 83, 636-639 (1999).

D. Cabaret, H. Renevier, Y. Joly, C. R. Natoli
Pre-edge structure analysis of Ti K-edge polarized x-ray absorption spectra in TiO2 by full-potential XANES calculations
Proceedings of the XAFS X conference, Chicago, (10–14 August 1998),
J. Synchrotron Rad. 6, 258-260 (1999).

1997

Y. Joly
X-ray absorption near edge structure calculation beyond the muffin-tin approximation
Proceedings of the XAFS IX Conference, Grenoble (1996),
J. Phys. IV, 7, C2-111-115 (1997).