The hyperfine properties of a hydrogenated Fe/V superlattice

TL;DR

This paper investigates how hydrogen affects the electronic, magnetic, and hyperfine properties of a Fe/V superlattice, revealing significant changes primarily when hydrogen is located at the interface.

Contribution

It provides first-principles calculations of hyperfine properties in a hydrogenated Fe/V superlattice, highlighting the importance of hydrogen location.

Findings

Hyperfine properties change significantly when H is at the interface.

Contact hyperfine field and charge density are sensitive to H position.

Hydrogen's effect is minimal when located away from the interface.

Abstract

: We study the effect of hydrogen on the electronic, magnetic and hyperfine structures of an iron-vanadium superlattice consisting of three Fe monolayers and nine V monolayers. The contact charge density ({\rho}), the contact hyperfine field (Bhf) and the electronic field gradient (EFG) at the Fe sites for different H locations and H fillings are calculated using the first principle full-potential linear-augmented-plane-wave (FP-LAPW) method . It is found that sizeable changes in the hyperfine properties are obtained only when H is in the interface region.