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 language | English |
|---|---|
| Pages (from-to) | 361-368 |
| Number of pages | 8 |
| Journal | Journal of Solid State Chemistry |
| Volume | 194 |
| DOIs | |
| Publication status | Published - 2012 Oct 1 |
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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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Intermetallic solid solution Fe 1-xCo xGa 3 : Synthesis, structure, NQR study and electronic band structure calculations. / Verchenko, V. Yu; Likhanov, M. S.; Kirsanova, M. A.; Gippius, A. A.; Tkachev, A. V.; Gervits, N. E.; Galeeva, A. V.; Büttgen, N.; Krätschmer, W.; Lue, Chin-Shan; Okhotnikov, K. S.; Shevelkov, A. V.
In: Journal of Solid State Chemistry, Vol. 194, 01.10.2012, p. 361-368.Research output: Contribution to journal › Article
TY - JOUR
T1 - Intermetallic solid solution Fe 1-xCo xGa 3
T2 - Synthesis, structure, NQR study and electronic band structure calculations
AU - Verchenko, V. Yu
AU - Likhanov, M. S.
AU - Kirsanova, M. A.
AU - Gippius, A. A.
AU - Tkachev, A. V.
AU - Gervits, N. E.
AU - Galeeva, A. V.
AU - Büttgen, N.
AU - Krätschmer, W.
AU - Lue, Chin-Shan
AU - Okhotnikov, K. S.
AU - Shevelkov, A. V.
PY - 2012/10/1
Y1 - 2012/10/1
N2 - 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).
AB - 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).
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U2 - 10.1016/j.jssc.2012.05.041
DO - 10.1016/j.jssc.2012.05.041
M3 - Article
VL - 194
SP - 361
EP - 368
JO - Journal of Solid State Chemistry
JF - Journal of Solid State Chemistry
SN - 0022-4596
ER -