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Title: Phonon Softening and the Anomalous Thermal Expansion of Ag(111)
Authors: Narasimhan, Shobhana
Keywords: density functional calculations
low index single crystal surfaces
surface relaxation and reconstruction
Issue Date: 20-Nov-1998
Publisher: Elsevier Science BV
Citation: Surface Science 417(2-3), L1166-L1172 (1998)
Abstract: Ab-initio density functional theory calculations are performed to study how the structure and lattice dynamics of the Ag(111) surface change with temperature. It is found that the interlayer spacings near the surface increase dramatically at high temperatures, reversing the low-temperature inward contraction of the surface layer, in agreement with experimental data [P. Statiris, H.C. Lu, T. Gustafsson, Phys. Rev. Lett. 72 (1994) 3574.] This outward expansion is accompanied (and driven) by a marked softening of surface phonon modes, as well as by large enhancements in the mean squared displacements of surface atoms. (C) 1998 Elsevier Science B.V. All rights reserved.
Description: Restricted Access
Other Identifiers: 0039-6028
Appears in Collections:Research Articles (Shobhana Narasimhan)

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