The origin of anisotropy and high density of states in the electronic structure of Cr2GeC by means of polarized soft X-ray spectroscopy and ab initio calculations
2015 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 27, no 41, 415501-415509 p.Article in journal (Refereed) Published
The anisotropy in the electronic structure of the inherently nanolaminated ternary phase Cr2GeC is investigated by bulk-sensitive and element selective soft x-ray absorption/emission spectroscopy. The angle-resolved absorption/emission measurements reveal di erences between the in-plane and out-of-plane bonding at the (0001) interfaces of Cr2GeC. The Cr L2;3, C K, and Ge M1, M2;3 emission spectra are interpreted with rst-principles density-functional theory (DFT) including core-tovalence dipole transition matrix elements. For the Ge 4s states, the x-ray emission measurements reveal two orders of magnitude higher intensity at the Fermi level than DFT within the General Gradient Approximation (GGA) predicts. We provide direct evidence of anisotropy in the electronic structure and the orbital occupation that should a ect the thermal expansion coecient and transport properties. As shown in this work, hybridization and redistribution of intensity from the shallow 3d core levels to the 4s valence band explain the large Ge density of states at the Fermi level.
Place, publisher, year, edition, pages
Bristol, UK: Institute of Physics Publishing Ltd. , 2015. Vol. 27, no 41, 415501-415509 p.
MAX-phases, spectroscopy, DFT, electronic structure
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:liu:diva-121642DOI: 10.1088/0953-8984/27/41/415501ISI: 000362572100008PubMedID: 26414914OAI: oai:DiVA.org:liu-121642DiVA: diva2:857630