Density Functional Theory Study of GdnO3 (n=1-5) Clusters

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The geometries, stabilities, electronic and magnetic properties of small GdnO3 (n=1-5) clusters have been systematically studied by using density functional theory with the generalized gradient approximation. We found that the Gd atoms and O atoms in GdnO3 clusters prefer three and two coordination, respectively, which origin from the electronic configurations of Gd and O atoms. The results show that Gd2O3 cluster is more stable than its respective neighbors, which is reflected from its high average binding energy and high HOMO-LUMO gap. In addition, we calculate the magnetic properties of GdnO3 clusters. The local magnetic moments of the Gd atom in the GdnO3 clusters exhibit a weak dependence on the O atoms, which are slightly enhanced with the increasing of the number of Gd atom.

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Periodical:

Advanced Materials Research (Volumes 588-589)

Edited by:

Lawrence Lim

Pages:

51-54

Citation:

L. Xu et al., "Density Functional Theory Study of GdnO3 (n=1-5) Clusters", Advanced Materials Research, Vols. 588-589, pp. 51-54, 2012

Online since:

November 2012

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$38.00

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