Frustrated H-Induced Instability of Mo(110)

Details Frustrated H-Induced Instability of Mo(110) Frustrated H-Induced Instability of Mo(110)

1994-11-14

arxiv.org/abs/mtrl-th/9411003v1

Physics

Condensed Matter

Materials Science

4 pages, 2 figures, submitted to PRL

Scientific paper

10.1103/PhysRevLett.74.1387

Using helium atom scattering Hulpke and L"udecke recently observed a giant phonon anomaly for the hydrogen covered W(110) and Mo(110) surfaces. An explanation which is able to account for this and other experiments is still lacking. Below we present density-functional theory calculations of the atomic and electronic structure of the clean and hydrogen-covered Mo(110) surfaces. For the full adsorbate monolayer the calculations provide evidence for a strong Fermi surface nesting instability. This explains the observed anomalies and resolves the apparent inconsistencies of different experiments.

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