Zobrazeno 1 - 10
of 98
pro vyhledávání: '"Xavier Rocquefelte"'
Publikováno v:
Crystals, Vol 14, Iss 6, p 563 (2024)
The computation of the rotation barriers of the methyl groups (Me) of tribromomesitylene (TBM) crystals has been carried out. Experimentally, the barriers of the three Me groups of TBM are found to be high and different. These groups do not experienc
Externí odkaz:
https://doaj.org/article/cf8b5e98f3914aa1bea52ffa6c1bdf36
Publikováno v:
Computation, Vol 10, Iss 5, p 73 (2022)
In this study, we theoretically investigate the structural, electronic and magnetic properties of the Cu2OX2 (X = Cl, Br, I) compounds. Previous studies reported potential spin-driven ferroelectricity in Cu2OCl2, originating from a non-collinear magn
Externí odkaz:
https://doaj.org/article/a31d6eaef63f477daca02c84dbb75756
Autor:
Xavier Rocquefelte, Mirta Herak, Atsushi Miyake, William Lafargue-Dit-Hauret, Helmuth Berger, Masashi Tokunaga, Andres Saúl
Publikováno v:
Physical Review B
Physical Review B, 2023, 107 (5), pp.054407. ⟨10.1103/PhysRevB.107.054407⟩
Physical Review B, 2023, 107 (5), pp.054407. ⟨10.1103/PhysRevB.107.054407⟩
We report a combined theoretical and experimental investigation devoted to getting deeper insights into the exotic magnetic properties of the low-dimensional SeCuO3 system, for which the two inequivalent Cu(1) and Cu(2) sites show different quantum d
Autor:
Cordula, Braun, Liuda, Mereacre, Zheng, Chen, Adam, Slabon, David, Vincent, Xavier, Rocquefelte, Jean-François, Halet
Publikováno v:
RSC advances. 12(50)
Phosphor-converted white light emitting diodes (pc-LEDs) are efficient light sources for applications in lighting and electronic devices. Nitrides, with their wide-ranging applicability due to their intriguing structural diversity, and their auspicio
Autor:
Cyrille, Galven, Maxime, Ducamp, Xavier, Rocquefelte, Jens, Dittmer, Marie-Pierre, Crosnier-Lopez, Françoise, Le Berre
Publikováno v:
Inorganic chemistry. 61(27)
A new oxygen-deficient perovskite Ba
Publikováno v:
Physical Review B
Physical Review B, 2022, 106 (6), pp.064421. ⟨10.1103/PhysRevB.106.064421⟩
Physical Review B, 2022, 106 (6), pp.064421. ⟨10.1103/PhysRevB.106.064421⟩
International audience; We present a first-principles investigation of the magnetic and ferroelectric properties of BaCuF4. Our calculations indicate that the magnetic topology is one-dimensional, with a Néel temperature smaller than 1 K, if existin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ce22550e6a054f398454cc228a50bccc
https://hal.science/hal-03780562
https://hal.science/hal-03780562
Publikováno v:
Journal of physics. Condensed matter : an Institute of Physics journal. 34(9)
Here, we report a theoretical investigation of the electronic and magnetic properties of two oxohalide compounds, namely Cu
Publikováno v:
Computer Physics Communications
Computer Physics Communications, Elsevier, 2021, 261, pp.107648. ⟨10.1016/j.cpc.2020.107648⟩
Computer Physics Communications, 2021, 261, pp.107648. ⟨10.1016/j.cpc.2020.107648⟩
Computer Physics Communications, Elsevier, 2021, 261, pp.107648. ⟨10.1016/j.cpc.2020.107648⟩
Computer Physics Communications, 2021, 261, pp.107648. ⟨10.1016/j.cpc.2020.107648⟩
A degenerate perturbation $k\cdot p$ approach for effective mass calculations is implemented in the all-electron density functional theory (DFT) package WIEN2k. The accuracy is tested on major group IVA, IIIA-VA, and IIB-VIA semiconductor materials.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5c75b766631aa9ad71f6d3da47e75bac
https://hal.archives-ouvertes.fr/hal-03122772/document
https://hal.archives-ouvertes.fr/hal-03122772/document
Autor:
Volodymyr, Levytskyi, Olivier, Isnard, Reinhard K, Kremer, Volodymyr, Babizhetskyy, Bruno, Fontaine, Xavier, Rocquefelte, Jean-François, Halet, Roman, Gumeniuk
Publikováno v:
Dalton transactions (Cambridge, England : 2003). 50(12)
A series of new ternary isostructural R
Autor:
Xavier Rocquefelte, Volodymyr Levytskyi, Roman Gumeniuk, Bruno Fontaine, Volodymyr Babizhetskyy, Jean-François Halet, Reinhard K. Kremer, Olivier Isnard
Publikováno v:
Dalton Transactions
Dalton Transactions, 2021, 50 (12), pp.4202-4209. ⟨10.1039/d1dt00420d⟩
Dalton Transactions, Royal Society of Chemistry, 2021, 50 (12), pp.4202-4209. ⟨10.1039/d1dt00420d⟩
Dalton Transactions, 2021, 50 (12), pp.4202-4209. ⟨10.1039/d1dt00420d⟩
Dalton Transactions, Royal Society of Chemistry, 2021, 50 (12), pp.4202-4209. ⟨10.1039/d1dt00420d⟩
International audience; A series of new ternary isostructural R4Co2C3 (R = Y, Gd, Tb) carbides was synthesized by annealing of arc-melted stoichiometric samples. The crystal structure of Tb4Co2C3 [space group P2/m, Pearson symbol mP18, a = 12.754(2)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8bf668de1dfc285927abfd6bc22b7074
http://hdl.handle.net/20.500.12278/32465
http://hdl.handle.net/20.500.12278/32465