Volume 67, Number 1, July 2004
|Page(s)||90 - 95|
|Section||Condensed matter: electronic structure, electrical, magnetic, and optical properties|
|Published online||01 June 2004|
Spin-polarized Shockley state at free surface and at -–based structures on surface
LEPES-CNRS - BP 166, 38042 Grenoble cedex 9, France
2 LPM2C-CNRS - BP 166, 38042 Grenoble cedex 9, France
3 IPN, EPFL - 1015 Lausanne, Switzerland
Accepted: 16 April 2004
The electronic structure of and free surfaces and of - structures on the (111) surface is studied from ab initio calculations. Systems ending on a layer are found to be magnetic. The spin splitting of the d band raises the position of some minority states which then lie in the energy range where the Shockley state should appear. This results in a strong sp-d hybridization of the spin-down components which furthermore depends on the k momentum. As a result, the Shockley state of -terminated surfaces is spin polarized. The ab initio results are compared to recent STM experiments.
PACS: 73.20.At – Surface states, band structure, electron density of states / 71.20.Be – Transition metals and alloys / 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections
© EDP Sciences, 2004
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