Electronic structure investigation of the cubic inverse perovskite Sc3AlN

The electronic structure and chemical bonding of the recently discovered inverse perovskite Sc3AlN, incomparison to those of ScN and Sc metal, have been investigated by bulk-sensitive soft-x-ray emissionspectroscopy. The measured Sc L, N K, Al L1, and Al L2,3 emission spectra are compared with calculatedspectra using first-principles density-functional theory including dipole transition-matrix elements. The mainSc 3d–N 2p and Sc 3d–Al 3p chemical bond regions are identified at −4 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 comparisonto that for pure Al metal is found, which reflects the Sc 3d–Al 3p hybridization observed in the Al L1emission. The differences between the electronic structures of Sc3AlN, ScN, and Sc metal are discussed inrelation to the change in the conductivity and elastic properties