Intermetallic solid solution Fe1-xCoxGa3 : Synthesis, structure, NQR study and electronic band structure calculations

• 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).

Ämnesord

NATURVETENSKAP  -- Kemi -- Oorganisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)

NATURVETENSKAP  -- Kemi -- Fysikalisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Physical Chemistry (hsv//eng)

Nyckelord

Intermetallics

Iron

Cobalt

Nuclear quadrupole resonance

Solid solution

Crystal and electronic structure

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