Interatomic forces for transition metals including magnetism

TL;DR

This paper develops an extended tight-binding formalism for transition metals that incorporates magnetic interactions, enabling more accurate modeling of magnetic and non-magnetic states and linking to existing embedded atom method potentials.

Contribution

It introduces a formalism that includes magnetic interactions into the second moment tight-binding model, unifying magnetic and non-magnetic potentials within a common framework.

Findings

The formalism captures ferro- and antiferromagnetic interactions in transition metals.

It reduces to the embedded atom method for ferromagnetic cases.

Explicit temperature dependence is incorporated for antiferromagnetic and paramagnetic states.

Abstract

}We present a formalism for extending the second moment tight-binding model, incorporating ferro- and anti-ferromagn etic interaction terms which are needed for the FeCr system. For antiferromagnetic and paramagnetic materials, an explicit additional variable representing the spin is required. In a mean-field approximation this spin can be eliminated, and the potential becomes explicitly temperature dependent. For ferromagnetic interactions, this degree of freedom can be eliminated, and the formalism reduces to the embedded atom method (EAM) and we show the equivale nce of existing EAM potentials to "magnetic" potentials.