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Propriétés structurales et électroniques d'agrégats CuOn (n=1-6) et du composé solide Cu2(OH)3(NO3) : une étude par la fonctionnelle de densité

Abstract : The structural and electronic properties of small CuO clusters, and the magnetic properties of copper hydroxonitrate, have been determined within the density functional theory (DFT) framework by means of ab initio molecular dynamics. The calculations on the clusters have been carried out within the local spin-polarized density approximation (LSDA) with use of a generalized gradient correction (GGA). The wavefunctions have been projected on a plane-wave basis set, combined with periodic boundary conditions. Ultrasoft pseudopotentials have also been used. The equilibrium geometries of the clusters --- experimentally unreachable --- have been first determined, both for neutral and anionic clusters, in two different spin states for each of them. Temperature effects have been taken into account with help of finite-temperature ab initio molecular dynamics simulations. A specific method has been developed to characterize the electronic properties of these clusters. A series of electronic structure calculations has been done on copper hydroxinitrate, for different supercell sizes. This time norm-conserving Troullier-Martins pseudopotentials have been used. The spin density within copper and oxygen atoms has been analysed for every system. The principles ruling its repartition have been determined, the magnetic-coupling constants have been tentatively evaluated, and the influence of the supercell size has been traced.
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https://tel.archives-ouvertes.fr/tel-00002423
Contributor : Yann Pouillon <>
Submitted on : Tuesday, February 18, 2003 - 5:43:48 PM
Last modification on : Thursday, April 23, 2020 - 2:26:30 PM
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Yann Pouillon. Propriétés structurales et électroniques d'agrégats CuOn (n=1-6) et du composé solide Cu2(OH)3(NO3) : une étude par la fonctionnelle de densité. Physique [physics]. Université Louis Pasteur - Strasbourg I, 2002. Français. ⟨tel-00002423⟩

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