Search Results - "Rocquefelte, Xavier"

Mechanoluminescence of (Eu, Ho)-doped oxynitride glass-ceramics from the BaO-SiO2-Si3N4 chemical system by Duval, Alexis, Houizot, Patrick, Rocquefelte, Xavier, Rouxel, Tanguy

“…Mechanoluminescence is observed in oxynitride glass-ceramics from the BaO-SiO2-Si3N4 chemical system, doped with Eu and Ho. Light emission was investigated by…”
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Ab Initio Positioning of the Valence and Conduction Bands of Bulk Photocatalysts: Proposition of Absolute Reference Energy by Das, Tilak, Rocquefelte, Xavier, Jobic, Stéphane

“…Finding absolute reference energy from first-principles calculations to align redox positions of valence band top and hence conduction band bottom of bulk…”
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Atomic Configuration of Nitrogen-Doped Single-Walled Carbon Nanotubes by Arenal, Raul, March, Katia, Ewels, Chris P, Rocquefelte, Xavier, Kociak, Mathieu, Loiseau, Annick, Stéphan, Odile

“…Having access to the chemical environment at the atomic level of a dopant in a nanostructure is crucial for the understanding of its properties. We have…”
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Theoretical Investigation of the Magnetic Exchange Interactions in Copper(II) Oxides under Chemical and Physical Pressures by Rocquefelte, Xavier, Schwarz, Karlheinz, Blaha, Peter

“…It remains a challenge to understand the unconventional mechanisms that cause high-T C superconductivity in cuprate superconductors, high-T C multiferroicity…”
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Predicting experimentally stable allotropes: Instability of penta-graphene by Ewels, Christopher P., Rocquefelte, Xavier, Kroto, Harold W., Rayson, Mark J., Briddon, Patrick R., Heggie, Malcolm I.

“…In recent years, a plethora of theoretical carbon allotropes have been proposed, none of which has been experimentally isolated. We discuss here criteria that…”
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In Situ Calculation of the Rotation Barriers of the Methyl Groups of Tribromomesitylene Crystals: Theory Meets Experiment by Amar, Anissa, Zeroual, Soria, Rocquefelte, Xavier, Boucekkine, Abdou

“…The computation of the rotation barriers of the methyl groups (Me) of tribromomesitylene (TBM) crystals has been carried out. Experimentally, the barriers of…”
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Room-temperature spin-spiral multiferroicity in high-pressure cupric oxide by Rocquefelte, Xavier, Schwarz, Karlheinz, Blaha, Peter, Kumar, Sanjeev, van den Brink, Jeroen

“…Multiferroic materials, in which ferroelectric and magnetic ordering coexist, are of fundamental interest for the development of multi-state memory devices…”
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Influence of the Chemical Pressure on the Magnetic Properties of the Mixed Anion Cuprates Cu2OX2 (X = Cl, Br, I) by Lafargue-Dit-Hauret, William, Rocquefelte, Xavier

“…In this study, we theoretically investigate the structural, electronic and magnetic properties of the Cu2OX2 (X = Cl, Br, I) compounds. Previous studies…”
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Thermochromism in Yttrium Iron Garnet Compounds by Serier-Brault, Hélène, Thibault, Lucile, Legrain, Magalie, Deniard, Philippe, Rocquefelte, Xavier, Leone, Philippe, Perillon, Jean-Luc, Le Bris, Stéphanie, Waku, Jean, Jobic, Stéphane

“…Polycrystalline yttrium iron garnet (Y3Fe5O12, hereafter labeled YIG) has been synthesized by solid-state reaction, characterized by X-ray diffraction,…”
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Spectromicroscopy of C60 and azafullerene C59N: Identifying surface adsorbed water by Erbahar, Dogan, Susi, Toma, Rocquefelte, Xavier, Bittencourt, Carla, Scardamaglia, Mattia, Blaha, Peter, Guttmann, Peter, Rotas, Georgios, Tagmatarchis, Nikos, Zhu, Xiaohui, Hitchcock, Adam P., Ewels, Chris P.

“…C 60 fullerene crystals may serve as important catalysts for interstellar organic chemistry. To explore this possibility, the electronic structures of…”
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On the phosphorescence mechanism in SrAl2O4:Eu2+ and its codoped derivatives by CLABAU, Frédéric, ROCQUEFELTE, Xavier, JOBIC, Stéphane, DENIARD, Philippe, WHANGBO, Myung-Hwan, GARCIA, Alain, LE MERCIER, Thierry

“…The mechanism of phosphorescence in SrAl2O4:Eu,Dy material is discussed on the basis of a thermo-activated release of electrons trapped at oxygen vacancy…”
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Defect Tolerance of Lead-Halide Perovskite (100) Surface Relative to Bulk: Band Bending, Surface States, and Characteristics of Vacancies by Rubel, Oleg, Rocquefelte, Xavier

“…We characterized the formation of vacancies at a surface slab model and contrasted the results with the bulk of lead-halide perovskites by using cubic and…”
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On the Cyclability of the Thermochromism in CuMoO4 and Its Tungsten Derivatives CuMo1–xWxO4 (x < 0.12) by THIRY, Anne-Emmanuelle, GAUDON, Manuel, PAYEN, Christophe, DARO, Nathalie, LéTARD, Jean-François, GORSSE, Stéphane, DENIARD, Philippe, ROCQUEFELTE, Xavier, DEMOURGUES, Alain, WHANGBO, Myung-Hwan, JOBIC, Stéphane

“…A thermochromic substance changes its color when subjected to a temperature variation in a certain range. For practical reasons, the thermochromism should…”
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Possible Superconductivity for Layered Metal Boride Carbide Compounds MB 2 C 2 (M = Alkali, Alkaline-Earth, or Rare-Earth Metals) by Hayami, Wataru, Rocquefelte, Xavier, Halet, Jean-François

“…The possible emergence of superconductivity in layered metal boride carbide compounds MB C (M = Sc, Y, Be, Ca) was investigated using density functional theory…”
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Mn5Si3-type host-interstitial boron rare-earth metal silicide compounds RE5Si3 : Crystal structures, physical properties and theoretical considerations by ROGER, Jérome, BEN YAHIA, Mouna, BABIZHETSKYY, Volodymyr, BAUER, Joseph, CORDIER, Stéphane, GUERIN, Roland, HIEBL, Kurt, ROCQUEFELTE, Xavier, SAILLARD, Jean-Yves, HALET, Jean-Francois

“…A series of binary rare-earth metal silicides RE5Si3 and ternary boron-interstitial phases RE5Si3Bx (RE ¼ Gd, Dy, Ho, Lu, and Y) adopting the Mn5Si3-type…”
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Analysis of the Refractive Indices of TiO2, TiOF2, and TiF4:  Concept of Optical Channel as a Guide To Understand and Design Optical Materials by Rocquefelte, Xavier, Goubin, Fabrice, Montardi, Yvan, Viadere, Nicolas, Demourgues, Alain, Tressaud, Alain, Whangbo, Myung-Hwan, Jobic, Stéphane

“…In an effort to gain insight into how optical properties of insulating materials are affected by a change in chemical composition, we investigated the…”
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Possible Superconductivity for Layered Metal Boride Carbide Compounds MB2C2 (M = Alkali, Alkaline-Earth, or Rare-Earth Metals) by Hayami, Wataru, Rocquefelte, Xavier, Halet, Jean-François

“…The possible emergence of superconductivity in layered metal boride carbide compounds MB2C2 (M = Sc, Y, Be, Ca) was investigated using density functional…”
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Perturbation approach to ab initio effective mass calculations by Rubel, Oleg, Tran, Fabien, Rocquefelte, Xavier, Blaha, Peter

“…A degenerate perturbation k⋅p approach for effective mass calculations is implemented in the all-electron density functional theory (DFT) package WIEN2k. The…”
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Thermodynamic Evidence of Proximity to a Kitaev Spin Liquid in Ag3LiIr2O6 by Bahrami, Faranak, Lafargue-Dit-Hauret, William, Lebedev, Oleg I, Movshovich, Roman, Yang, Hung-Yu, Broido, David, Rocquefelte, Xavier, Tafti, Fazel

“…Kitaev magnets are materials with bond-dependent Ising interactions between localized spins on a honeycomb lattice. Such interactions could lead to a quantum…”
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Spin-Reorientation-Driven Linear Magnetoelectric Effect in Topological Antiferromagnet Cu 3 TeO 6 by Kisiček, Virna, Dominko, Damir, Čulo, Matija, Rapljenović, Željko, Kuveždić, Marko, Dragičević, Martina, Berger, Helmuth, Rocquefelte, Xavier, Herak, Mirta, Ivek, Tomislav

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