Structural, Magnetic and Electronic Properties of Fe/Au Monatomic Multilayers

TL;DR

This study investigates the structural, magnetic, and electronic properties of Fe/Au monatomic multilayers using first-principles calculations, revealing their stable tetragonal structure and magnetic characteristics relevant to experimental observations.

Contribution

It provides a detailed theoretical analysis of Fe/Au multilayers, identifying their stable structure and magnetic properties through first-principles calculations.

Findings

Stable tetragonal L1_0 structure identified

Magnetic moments in monolayers calculated

Electronic density of states analyzed

Abstract

An Fe/Au monatomic multilayer, consisting of alternating single Fe and Au layers, has been studied by means of the self-consistent full-potential linearized augmented plane wave method. We show by total energy minimization that this artificial thin film is in the tetragonal $L1_{0}$ ordered structure with the ratio of the interlayer spacing to the intralayer lattice constant at 0.865. In this configuration, the magnetic moment in each monolayer, the spin-polarized electronic density of states, and the corresponding band structure are calculated. The results are discussed in connection with recent experiments.