Electronic structure investigation of the cubic inverse perovskite Sc 3AlN

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Abstract

The electronic structure and chemical bonding of the recently discovered inverse perovskite Sc3AlN, in comparison to those of ScN and Sc metal, have been investigated by bulk-sensitive soft-x-ray emission spectroscopy. The measured ScL, NK, Al L1, and Al L2,3 emission spectra are compared with calculated spectra using first-principles density-functional theory including dipole transition-matrix elements. The main Sc3d-N2p and Sc3d-Al3p 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 comparison to that for pure Al metal is found, which reflects the Sc3d-Al3p hybridization observed in the Al L1 emission. The differences between the electronic structures of Sc3AlN, ScN, and Sc metal are discussed in relation to the change in the conductivity and elastic properties. © 2008 The American Physical Society.

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Magnuson, M., Mattesini, M., Höglund, C., Abrikosov, I. A., Birch, J., & Hultman, L. (2008). Electronic structure investigation of the cubic inverse perovskite Sc 3AlN. Physical Review B - Condensed Matter and Materials Physics, 78(23). https://doi.org/10.1103/PhysRevB.78.235102

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