Electronic structure investigation of the cubic inverse perovskite Sc3AlN

TL;DR

This study investigates the electronic structure and chemical bonding of the inverse perovskite Sc3AlN using soft x-ray emission spectroscopy and first-principles calculations, revealing key hybridizations and differences with related materials.

Contribution

It provides the first detailed electronic structure analysis of Sc3AlN, highlighting its unique chemical bonding and spectral features compared to ScN and Sc metal.

Findings

Identification of main chemical bonds at -4 eV and -1.4 eV below Fermi level.

Observation of modified 3s spectral shape in Al L2,3 emission.

Discussion of electronic structure differences affecting properties.

Abstract

The electronic structure and chemical bonding of the recently discovered inverse perovskite Sc3AlN, in comparison to ScN and Sc metal have been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Sc L, N K, Al L1, and Al L2,3 emission spectra are compared with calculated spectra using first principle density-functional theory including dipole transition matrix elements. The main Sc 3d - N 2p and Sc 3d - Al 3p chemical bond regions are identified at -4 eV and -1.4 eV below the Fermi level, respectively. A strongly modified spectral shape of 3s states in the Al L2,3 emission from Sc3AlN in comparison to pure Al metal is found, which reflects the Sc 3d - Al 3p hybridization observed in the Al L1 emission. The differences between the electronic structure of Sc3AlN, ScN, and Sc metal are discussed in relation to the change of the conductivity and elastic properties.