Zobrazeno 1 - 10 of 159 pro vyhledávání: '"Michel, Rérat"'
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Akademický článek
Ferroelectricity in Epitaxial Tetragonal ZrO2 Thin Films
Autor: Ali El Boutaybi, Thomas Maroutian, Ludovic Largeau, Nathaniel Findling, Jean‐Blaise Brubach, Rebecca Cervasio, Alban Degezelle, Sylvia Matzen, Laurent Vivien, Pascale Roy, Panagiotis Karamanis, Michel Rérat, Philippe Lecoeur
Publikováno v: Advanced Electronic Materials, Vol 10, Iss 1, Pp n/a-n/a (2024)
Abstract The crystal structure and ferroelectric properties of epitaxial ZrO2 films ranging from 7 to 42 nm thickness grown on La0.67Sr0.33MnO3 buffered (110)‐oriented SrTiO3 substrate are reported. By employing X‐ray diffraction, a tetragonal ph
Externí odkaz: https://doaj.org/article/3aba3bba44e948e983e0a9933aaf3cad
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2
Akademický článek
Water Adsorption on MgO Surfaces: A Vibrational Analysis
Autor: Maria Dekermenjian, Alexandre Merlen, Andreas Ruediger, Michel Rérat
Publikováno v: Crystals, Vol 13, Iss 8, p 1153 (2023)
Using DFT calculations, we have considered different adsorption configurations of water molecules on MgO surfaces. In some cases, we have observed a chemical reaction between water and the surface, with the formation of hydroxyl groups. We have syste
Externí odkaz: https://doaj.org/article/52e94c93d7d246e5b33ac7fc6d886e1b
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3
The role of spin density for understanding the superexchange mechanism in transition metal ionic compounds. The case of KMF3 (M = Mn, Fe, Co, Ni, Cu) perovskites
Autor: Fabien Pascale, Klaus Doll, Alexander Platonenko, Michel Rérat, Roberto Dovesi
Publikováno v: Physical Chemistry Chemical Physics. 24:12950-12960
The spin density maps of the KMF3 (M from Mn to Cu) family have been produced illustrating which d-orbital is singly or doubly occupied from their shape.We use an all electron Gaussian type basis set, and the Hartree-Fock or hybrid functional.
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ddb2b5c505424f79f8f3e4d63591a438
https://doi.org/10.1039/d2cp01176j
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4
The effect of composition on phonon softening in ABO3-type perovskites: DFT modelling
Autor: Gustavo Sophia, Philippe Baranek, Michel Rérat, Roberto Dovesi
Publikováno v: Physical Chemistry Chemical Physics. 24:27064-27074
The influence of the A cation on the ferroelectric instability in ABO3 perovskites, and its associated F1u IR-active phonon mode, is systematically investigated for tantalates, niobates and titanates at the hybrid density-functional theory level.
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::76f27c2d23637da3fa42cfe6ea7ee5ea
https://doi.org/10.1039/d2cp03003a
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8
RbCeX2 Crystal (X = S, Se, Te): Pressure-Induced Spin-Selective Gapless Transition and Response Properties
Autor: Michel Rérat, Mohamed Halit, Hakim Baaziz, Hassan Denawi, Zoulikha Charifi, Lahcene Azzouz, Chérif F. Matta
Publikováno v: Journal of Alloys and Compounds
Journal of Alloys and Compounds, Elsevier, 2021, pp.162760. ⟨10.1016/j.jallcom.2021.162760⟩
Crystal structures, electronic, and magnetic properties of RbCeX2 (X = S, Se, Te) crystals are investigated using periodic density functional theory (DFT) calculations under hydrostatic pressures up to 10 GPa. The ferromagnetic phase is slightly more
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::09e1318e21424c7c051660a8edae78e8
https://hal.archives-ouvertes.fr/hal-03457391
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9
Theoretical insight into electronic and optical behaviour of H-adsorbed Zn-terminated Zn3N2-(100)-non-polar surface
Autor: M. Kaur, Michel Rérat, Girish Sharma, K. Kabra
Publikováno v: Vacuum
Vacuum, Elsevier, 2021, 192, pp.110467. ⟨10.1016/j.vacuum.2021.110467⟩
International audience; Present paper deals with the study of electronic and optical behaviour of a II-V group semiconductor compound Zn3N2 and corresponding significant alterations, that are realised after H-adsorption on its (100) non-polar surface
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b97cff9eba223373df813162d24ce8f6
https://hal.archives-ouvertes.fr/hal-03307916
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10
First-Principles Calculation of the Optical Rotatory Power of Periodic Systems: Application on α-Quartz, Tartaric Acid Crystal, and Chiral (n,m)-Carbon Nanotubes
Autor: Michel Rérat, Bernard Kirtman
Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2021, 17 (7), pp.4063-4076. ⟨10.1021/acs.jctc.1c00243⟩
International audience; The self-consistent coupled-perturbed (SC-CP) method in the CRYSTAL program has been adapted to obtain electromagnetic optical rotation properties of chiral periodic systems based on the calculation of the magnetic moment indu
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fc104d6d308b2dc7ff56d448a3be5267
https://hal.archives-ouvertes.fr/hal-03270579
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