Strong charge transfer effects in the Mg2p^{-1} core-level spectrum of MgB_2

TL;DR

This study uses ab initio calculations to analyze the Mg2p core-level spectra of MgB_2, revealing complex charge transfer effects that explain previously contradictory experimental observations.

Contribution

It provides the first detailed theoretical analysis of Mg2p spectra in MgB_2, highlighting charge transfer effects responsible for spectral features.

Findings

Rich and intense spectral structures due to charge transfer

Charge transfer from B2p_z to Mg3s,3p orbitals

Clarification of experimental spectral contradictions

Abstract

The two available Mg2p^{-1} spectra of the recently discovered high-temperature superconducting MgB_2 crystal exhibit interesting structures, but contradict each other. This motivated us to perform ab initio calculations on the core-level spectra of cluster models. The computed spectra reveal unusual rich and intense structures triggered by a B2p_z->Mg3s,3p charge transfer