Intermetallic solid solution Fe1-xCoxGa3: Synthesis, structure, NQR study and electronic band structure calculations
2012 (English)In: Journal of Solid State Chemistry, ISSN 0022-4596, E-ISSN 1095-726X, Vol. 194, 361-368 p.Article in journal (Refereed) Published
Unlimited solid solution Fe1-xCoxGa3 was prepared from Ga flux. Its crystal structure was refined for Fe0.5Co0.5Ga3 (P4(2)/mnm, a=6.2436(9), c=6.4654(13), Z=4) and showed no ordering of the metal atoms. A combination of the electronic band structure calculations within the density functional theory (DFT) approach and Ga-69,Ga-71 nuclear quadrupole resonance (NRQ) spectroscopy clearly shows that the Fe-Fe and Co-Co dumbbells are preferred to the Fe-Co dumbbells in the crystals structure. The band structure features a band gap of about 0.4 eV, with the Fermi level crossing peaks of a substantial density of electronic states above the gap for x > 0. The solid solution is metallic for x > 0.025. The study of the nuclear spin-lattice relaxation shows that the rate of the relaxation, 1/T-1, is very sensitive to the Co concentration and correlates well with the square of the density of states at the Fermi level, N-2(E-F).
Place, publisher, year, edition, pages
2012. Vol. 194, 361-368 p.
Intermetallics, Iron, Cobalt, Nuclear quadrupole resonance, Solid solution, Crystal and electronic structure
Inorganic Chemistry Physical Chemistry
IdentifiersURN: urn:nbn:se:su:diva-82126DOI: 10.1016/j.jssc.2012.05.041ISI: 000308896400053OAI: oai:DiVA.org:su-82126DiVA: diva2:566748