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At least 955 records · Page 53Linked to original sources
PubMed2001

On the origin of the square root of (7) x square root of (7) superstructure and the anomalous magnetic and transport properties of the layered compound Sr(6)V(9)S(22)O(2).

We examined why the 1T-VS(2) layer of the layered compound Sr(6)V(9)S(22)O(2) has the x superstructure in terms of electronic band structure calculations and metal-metal bonding across the shared edges of adjacent VS(6) octahedra. On the basis of this analysis we explored how the anomalous magnetic and transport properties of Sr(6)V(9)S(22)O(2) can be explained. Our work shows that the x superstructure is not caused by a charge density wave instability associated with Fermi surface nesting but by the metal-metal bonding through the shared edges of adjacent VS(6) octahedra. The weak and strong electron localizations observed for Sr(6)V(9)S(22)O(2) were discussed in terms of three-center two-electron and two-center two-electron V-V bonds in the 1T-VS(2) layers.

Journal Article↗
PubMed2006

Evidence for the formation of different energetically similar atomic structures in Ag(111)-(square root[7] x square root[7])-R19.1 degrees-CH3S.

The atomic structure and thermodynamic stability of Ag(111)(sqrt[7]xsqrt[7])-R19.1 degrees -CH3S has been studied by means of density functional calculations and atomistic first principles thermodynamics. The unreconstructed model and two recently proposed reconstructions have been considered. It is found that, in spite of significant differences in the atomic structure, the different surface models have a very similar surface free energy. It is claimed that the different ordered phases can coexist and that the appearance of one or another depends on the external preparation conditions.

Journal Article↗