Surface Magnetism of Fe(001), Co(001) and Ni(001)

TL;DR

This study uses advanced first-principles methods to analyze the surface electronic and magnetic properties of Fe(001), Co(001), and Ni(001), revealing enhanced surface magnetism and Friedel oscillations consistent with experimental data.

Contribution

It introduces a real space technique combining Augmented Space Formalism, Recursion, and DFT-based Tight-Binding LMTO for surface property calculations.

Findings

Surface magnetic moments are higher than bulk values.

Friedel oscillations observed in magnetic moments below the surface.

Work functions match experimental measurements.

Abstract

The Augmented Space Formalism coupled with Recursion method and Density Functional Theory based Tight-Binding Linear Muffin-Tin Orbitals have been applied for a first principles calculation of surface electronic and magnetic properties of body centered cubic Fe(001) and face centered cubic Co(001) and Ni(001). Nine atomic layers have been studied to see the trend of change in these properties from surface into the bulk. Surface magnetic moment has been found to be higher than that of the bulk and in different layers below, magnetic moments show Friedel oscillations in agreement with other studies. Work functions of these systems have been found to agree with experimental values. We propose this real space technique to be suitable for the study of localized physical properties like surface layers and it is also suitable for the study rough surfaces and interfaces.