Two-band second moment model for transition metals and alloys

TL;DR

This paper introduces a semi-empirical two-band second moment model for transition metals and alloys that incorporates magnetic effects efficiently, simplifying calculations while maintaining accuracy.

Contribution

It presents a novel two-band formalism for interatomic potentials that includes magnetic interactions without additional computational cost.

Findings

The model effectively captures magnetic effects in transition metals.

Application to alloys and impurities yields simplified yet accurate results.

Evidence from ab initio calculations supports the model's validity.

Abstract

A semi-empirical formalism based on the second moment tight binding approach, considering two bands is presented for deriving interatomic potentials for magnetic d-band materials and transition metal alloys. It incorporates an empirical local exchange interaction, which accounts for magnetic effects without increasing the computing time required for force evaluation. The consequences of applying a two-band picture to transition metal alloys and transition metal impurities is examined, which combined with evidence from {\it ab initio calculations} leads to some surprisingly simplifying conclusions.