Origin of the anomalous Slater-Pauling curve in cobalt-manganese alloy clusters

TL;DR

This paper explains the unexpected magnetic moments in dilute Co-Mn alloy clusters using ab initio calculations, providing a new equation and strategy for understanding their magnetic properties.

Contribution

It introduces a new equation for magnetic moments and a strategy for determining ground-state structures of Co-Mn clusters, improving upon previous models.

Findings

Calculated magnetic moments align with experimental data

Derived an equation to correct deviations from traditional models

Proposed a new strategy for cluster structure determination

Abstract

Surprising enhancement of the magnetic moments recently observed in dilute Co-Mn alloy clusters is explained using ab initio electronic structure calculations. The calculated magnetic moments generally agree with the reported experimental data. An equation for calculating the magnetic moments of the Co-Mn alloy clusters has been derived to correct the deviations predicted by the rigid-band model and the virtual bound states approximation. A strategy is proposed to obtain the ground-state structures of the Co-Mn clusters and it was also put to the test of the experiment.