First principles simulations of the magnetic and structural properties of Iron

TL;DR

This paper uses advanced first-principles simulations to explore the magnetic and structural properties of iron, revealing the stability of a spiral magnetic phase in its fcc form.

Contribution

It introduces a non-collinear GGA approach with generalized Bloch's theorem for simulating complex spin arrangements in iron.

Findings

The most stable fcc phase of iron is a spiral with a lattice constant of 3.56 Å.

Minimal basis set identified for reliable state ordering.

Confirmed the stability of spiral magnetic structures in iron.

Abstract

We have implemented non-collinear GGA and a generalized Bloch's theorem to simulate unconmensurate spiral arrangements of spins in a Density Functional Theory code based on localized wave functions. We have subsequently performed a thorough study of the different states of bulk Iron. We determine the minimal basis set required to obtain reliable orderings of ground and excited states. We find that the most stable fcc phase is a spiral with an equilibrium lattice constant 3.56 A.