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The electronic structure and chemical bonding of the recently discoveredinverse perovskite Sc3AlN, in comparison to ScN and Sc metal have beeninvestigated by bulk-sensitive soft x-ray emission spectroscopy. The measuredSc L, N K, Al L1, and Al L2,3 emission spectra are compared with calculatedspectra using first principle density-functional theory including dipoletransition matrix elements. The main Sc 3d - N 2p and Sc 3d - Al 3p chemicalbond 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 L2,3emission from Sc3AlN in comparison to pure Al metal is found, which reflectsthe Sc 3d - Al 3p hybridization observed in the Al L1 emission. The differencesbetween the electronic structure of Sc3AlN, ScN, and Sc metal are discussed inrelation to the change of the conductivity and elastic properties.

Electronic structure investigation of the cubic inverse perovskite Sc3AlN