Interatomic exchange coupling of BCC iron

TL;DR

This paper investigates how volumetric strain affects the interatomic exchange interactions in BCC iron using first-principle calculations, revealing deviations from traditional models.

Contribution

It provides new insights into the volume dependence of exchange interactions in BCC iron, challenging existing theoretical curves.

Findings

Volume dependence of EI deviates from Bethe-Slater curve

Exchange interactions are influenced by on-site and inter-site electron interactions

Results enhance understanding of magnetic behavior under strain

Abstract

We performed first-principle calculations on the exchange interaction (EI) between atoms in BCC-Fe strained volumetrically. Our results show that the volume-dependence of the EI deviates considerably from the Bethe-Slater curve. This behavior is discussed in terms of the on-site and/or inter-site direct exchange interactions between electrons.