Intermetallic solid solution Fe 1-xCo xGa 3: Synthesis, structure, NQR study and electronic band structure calculations

V. Yu Verchenko, M. S. Likhanov, M. A. Kirsanova, A. A. Gippius, A. V. Tkachev, N. E. Gervits, A. V. Galeeva, N. Büttgen, W. Krätschmer, C. S. Lue, K. S. Okhotnikov, A. V. Shevelkov

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23 Citations (Scopus)

Abstract

Unlimited solid solution Fe 1-xCo xGa 3 was prepared from Ga flux. Its crystal structure was refined for Fe 0.5Co 0.5Ga 3 (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 69,71Ga nuclear quadrupole resonance (NQR) 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).

Original languageEnglish
Pages (from-to)361-368
Number of pages8
JournalJournal of Solid State Chemistry
Volume194
DOIs
Publication statusPublished - 2012 Oct 1

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

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