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Statut |
Confirmé |
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Série |
SEM-BESSON |
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Domaines |
cond-mat |
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Date |
Lundi 2 Octobre 2006 |
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Heure |
11:00 |
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Institut |
IMPMC |
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Salle |
Salle de Conference, Batiment 15, Campus Boucicaut |
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Nom de l'orateur |
Nagara |
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Prenom de l'orateur |
Hitose |
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Addresse email de l'orateur |
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Institution de l'orateur |
Div. of Frontier Mat. Science, Graduate School of Eng. Science, Osaka University |
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Titre |
Structure of P-IV, ab-initio calculation of superconductivity in some elements under pressure, and new ferromagnetic nitrides, CaN and SrN, and their synthesis |
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Résumé |
First principles metadynamics simulation is a promising method to find new structures theoretically. Introducing the method briefly, we show how we could determine the unknown structure of phosphorus IV around 120 GPa theoretically. It is a modulated structure. Some reasoning of why the modulated structure in phosphorus is shown. [Phys. Rev. Lett. 96, 095502 (2006)]. Then, as another topic, we introduce the results of our calculation of superconductivity in some elements under pressure. For iodine, lithium, and tellurium, phonon properties and the electron phonon coupling under pressure are calculated all over the Brillouin zone. The trend of Tc as a function of pressure is governed by the phonon softening at some Q-points [J. Phys. Soc. Jpn. 74, 3227 (2005)]. As the last topic, we introduce new ferromagnetic nitrides, CaN and SrN. They are ferromagnetic and a half-metal. The properties of these metals have been studied theoretically as well as the stability of the structure. Possible high pressure synthesis of CaN will be shown. |
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Numéro de preprint arXiv |
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Commentaires |
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Fichiers attachés |
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