Electronic structure investigation of the cubic inverse perovskite Sc3AlN
2008 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 78, no 23, 235102- p.Article in journal (Refereed) Published
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 Sc L, N K, Al L-1, and Al L-2,L-3 emission spectra are compared with calculated spectra using first-principles 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 and -1.4 eV below the Fermi level, respectively. A strongly modified spectral shape of 3s states in the Al L-2,L-3 emission from Sc3AlN in comparison to that for pure Al metal is found, which reflects the Sc 3d-Al 3p hybridization observed in the Al L-1 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.
Place, publisher, year, edition, pages
2008. Vol. 78, no 23, 235102- p.
ab initio calculations, aluminium compounds, bonds (chemical), density functional theory, elasticity, electronic density of states, Fermi level, scandium compounds, thermal conductivity, thin films, valence bands, X-ray emission spectra
IdentifiersURN: urn:nbn:se:liu:diva-16719DOI: 10.1103/PhysRevB.78.235102OAI: oai:DiVA.org:liu-16719DiVA: diva2:160500
Original Publication: Martin Magnuson, Maurizio Mattesini, Carina Höglund, Igor Abrikosov, Jens Birch and Lars Hultman, Electronic structure investigation of the cubic inverse perovskite Sc3AlN, 2008, PHYSICAL REVIEW B, (78), 23, 235102. http://dx.doi.org/10.1103/PhysRevB.78.235102 Copyright: American Physical Society http://www.aps.org/2009-02-182009-02-132016-08-31Bibliographically approved