Simulation of thermodynamic properties of magnetic transition metals from an efficient tight-binding model: The case of cobalt and beyond
| العنوان: | Simulation of thermodynamic properties of magnetic transition metals from an efficient tight-binding model: The case of cobalt and beyond |
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| المؤلفون: | Alexis Front, Georg Daniel Förster, Van-Truong Tran, Chu-Chun Fu, Cyrille Barreteau, François Ducastelle, Hakim Amara |
| المساهمون: | Université Paris-Saclay, ONERA, CNRS, Laboratoire d'étude des microstructures (LEM), ONERA-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Interfaces, Confinement, Matériaux et Nanostructures ( ICMN), Université d'Orléans (UO)-Centre National de la Recherche Scientifique (CNRS), Service de recherches de métallurgie physique (SRMP), Département des Matériaux pour le Nucléaire (DMN), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay, Service de physique de l'état condensé (SPEC - UMR3680), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Laboratoire Matériaux et Phénomènes Quantiques (MPQ (UMR_7162)), Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité), ANR-18-CE09-0014,GIANT,SElectivité durant la Croissance et Application des NanoTubes de CarbOne Monoparoi(2018) |
| المصدر: | Physical Review B: Condensed Matter and Materials Physics (1998-2015) Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2022, 105 (14), pp.144101. ⟨10.1103/PhysRevB.105.144101⟩ |
| بيانات النشر: | American Physical Society (APS), 2022. |
| سنة النشر: | 2022 |
| مصطلحات موضوعية: | Lattice dynamics, Magnons, Alloys, Condensed matter, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], Thermodynamics, Paramagnets |
| الوصف: | International audience; Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables is a delicate task. In this context, we present a tight-binding model for magnetic transition metals in the Stoner approximation. This potential is integrated into a Monte Carlo structural relaxations code where trials of atomic displacements as well as fluctuations of local magnetic moments are performed to determine the thermodynamic equilibrium state of the considered systems. As an example, the Curie temperature of cobalt is investigated while showing the important role of atomic relaxations. Furthermore, our model is generalized to other transition metals highlighting a local magnetic moment distribution that varies with the gradual filling of the d states. Consequently, the successful validation of the potential for different magnetic configurations indicates its great transferability and makes it a good choice for atomistic simulations sampling a large configuration space. |
| تدمد: | 2469-9969 2469-9950 1098-0121 1550-235X |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::55c31ab9901fdf6b5f88819df77fb0c3 https://doi.org/10.1103/physrevb.105.144101 |
| حقوق: | CLOSED |
| رقم الأكسشن: | edsair.doi.dedup.....55c31ab9901fdf6b5f88819df77fb0c3 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 24699969 24699950 10980121 1550235X |
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