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

Результат исследований: Вклад в журналСтатьярецензирование

25 Цитирования (Scopus)

Аннотация

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).

Язык оригиналаАнглийский
Страницы (с-по)361-368
Число страниц8
ЖурналJournal of Solid State Chemistry
Том194
DOI
СостояниеОпубликовано - окт. 2012

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