Spin-polarized Shockley state at free surface and at -–based structures on surface

L. Magaud; A. Pasturel; P. Mallet; S. Pons; J.-Y. Veuillen

doi:10.1209/epl/i2004-10036-6

All issues

Volume 67 / No 1 (July 2004)

Europhys. Lett., 67 1 (2004) 90-95

Abstract

Issue		Europhys. Lett. Volume 67, Number 1, July 2004


Page(s)		90 - 95
Section		Condensed matter: electronic structure, electrical, magnetic, and optical properties
DOI		https://doi.org/10.1209/epl/i2004-10036-6
Published online		01 June 2004

Europhys. Lett., 67 (1), pp. 90-95 (2004)

Spin-polarized Shockley state at $\chem{Ni(111)}$ free surface and at $\chem{Ni}$ - $\chem{Cu}$ –based structures on $\chem{Cu(111)}$ surface

L. Magaud¹, A. Pasturel², P. Mallet¹, S. Pons¹^,3 and J.-Y. Veuillen¹

¹ 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

Received: 4 February 2004
Accepted: 16 April 2004

Abstract

The electronic structure of $\chem{Cu(111)}$ and $\chem{Ni(111)}$ free surfaces and of $\chem{Ni}$ - $\chem{Cu}$ structures on the $\chem{Cu}$ (111) surface is studied from ab initio calculations. Systems ending on a $\chem{Ni}$ layer are found to be magnetic. The spin splitting of the $\chem{Ni}$ d band raises the position of some minority $\chem{Ni}$ $d_{xz,yz}$ 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 $\chem{Ni}$ -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

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