Ab initio core-level shifts in metallic alloys

TL;DR

This study uses first-principles calculations to analyze core-level shifts and screening effects in metallic alloys, highlighting the importance of final-state effects for certain elements like Mg in MgAu.

Contribution

It provides a detailed ab initio analysis of core-level shifts and screening effects in alloy formation, emphasizing the role of final-state effects for specific elements.

Findings

Final-state effects are crucial for accurately predicting Mg 1s shifts.

Screening effects vary significantly between Mg and Au in MgAu.

Charge density response explains differences in core-hole screening.

Abstract

Core-level shifts and core-hole screening effects in alloy formation are studied ``ab initio'' by constrained-density-functional total-energy calculations. For our case study, the ordered intermetallic alloy MgAu, final-state effects are essential to account for the experimental Mg 1s shift, while they are negligible for Au 4f. We explain the differences in the screening by analyzing the calculated charge density response to the core hole perturbation.