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 (P42/mnm, a¼6.2436(9), c ¼ 6.4654(13), Z¼ 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 69,71 Ga 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 x40. The solid solution is metallic for x40.025. The study of the nuclear spin–lattice relaxation shows that the rate of the relaxation, 1/T1, is very sensitive to the Co concentration and correlates well with the square of the density of states at the Fermi level, N 2 (EF).