Pre-edge XANES structure of Mn in (Ga,Mn)As

TL;DR

This study uses advanced simulations to analyze the pre-edge XANES features of Mn in (Ga,Mn)As, distinguishing between substitutional and interstitial Mn sites based on their spectral signatures.

Contribution

The paper presents a detailed simulation of Mn K-edge XANES in (Ga,Mn)As, revealing distinct spectral features for different Mn defect sites using the FLAPW method.

Findings

Substitutional Mn shows a single pre-edge feature.

Interstitial Mn exhibits two pre-edge peaks.

Pre-edge features are mainly influenced by second nearest neighbor ligands.

Abstract

The X-ray absorption near-edge structure (XANES) at the Mn K-edge in the (Ga,Mn)As magnetic semiconductor was simulated using the full potential linearized augmented plane wave (FLAPW) method including the core-hole effect. The calculations were performed in the supercell scheme for a substitutional and two tetrahedral interstitial Mn sites. The resulting pre-edge absorption structures show sharp distinction between the spectra simulated for the substitutional and interstitial Mn defects which is determined mainly by the second nearest neighbor ligands. A single feature is obtained for the substitutional Mn impurity, whereas two peaks appear for both types of interstitial defects. An interpretation of the pre-edge features was proposed.