Study of Phase Stability in NiPt Systems

TL;DR

This paper investigates phase stability in NiPt alloys using advanced electronic structure methods, emphasizing the importance of relativistic and charge transfer effects for accurate predictions.

Contribution

It introduces a relativistic augmented space recursion approach for studying phase stability in NiPt alloys, highlighting the significance of charge transfer effects.

Findings

Relativistic effects significantly influence phase stability predictions.

Charge transfer effects are crucial for accurate energetics.

The method improves understanding of ground state structures.

Abstract

We have studied the problem of phase stability in NiPt alloy system. We have used the augmented space recursion based on the TB-LMTO as the method for studying the electronic structure of the alloys. In particular, we have used the relativistic generalization of our earlier technique. We note that, in order to predict the proper ground state structures and energetics, in addition to relativistic effects, we have to take into account charge transfer effects with precision.