Electronic structure investigation of the cubic inverse perovskite Sc3AlN

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.

11 pages, 5 pictures

References in corpus (6)

• Bonding mechanism in the nitrides Ti2AlN and TiN: an experimental and theoretical investigation
• Energy Dependence of Cu L2,3 Satellites using Synchrotron Excited X-ray Emission Spectroscopy
• Electronic structure investigation of CeB6 by means of soft X-ray scattering
• Resonant soft X-ray Raman scattering of NiO
• Anisotropy in the electronic structure of V2GeC investigated by soft x-ray emission spectroscopy and first-principles theory
• Large magnetic circular dichroism in resonant inelastic x-ray scattering at the Mn L-edge of Mn-Zn ferrite

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• Thermoelectric properties and electronic structure of Cr(Mo,V)Nx thin films studied by synchrotron and lab-based X-ray spectroscopy
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