On the surface relaxation of transition metals

Viktor Zólyomi (1) , János Kollár (2) , Levente Vitos (2)

1 MTA SZFKI
2 MTA SZFKI

First principles band structure calculations are presented for the layer relaxation of the close-packed surfaces of $5d$ transition metals. Anomalously large relaxations are found for group IVA and VIIA hcp metals. For these elements, the size of the layer relaxation exhibits an unusually slow decay with the distance from the surface. We argue that this phenomenon can be attributed to the peculiar flat and degenerate $d$-bands located close to the Fermi level in the L-A-H top-plane of the hcp Brillouin zone, and which are also responsible for the anomalously low $[001]$ longitudinal optical phonon frequencies observed in these hcp metals. \begin{keywords}surface relaxation; hcp transition metals; density functional theory

Mots clés: Physical Sciences

Viktor Zólyomi, János Kollár, Levente Vitos. On the surface relaxation of transition metals. Philosophical Magazine, 2008, 88 (18-20), pp.2709-2714. ⟨10.1080/14786430802232561⟩. ⟨hal-00513911⟩