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, Chin-Shan Lue, K. S. Okhotnikov, A. V. Shevelkov

Research output: Contribution to journalArticle

18 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

Fingerprint

Nuclear quadrupole resonance
nuclear quadrupole resonance
Fermi level
Band structure
Intermetallics
intermetallics
Solid solutions
solid solutions
Crystal structure
Electronic density of states
Spin-lattice relaxation
synthesis
electronics
Density functional theory
crystal structure
Energy gap
Metals
Spectroscopy
Fluxes
spin-lattice relaxation

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

Cite this

Verchenko, V. Y., Likhanov, M. S., Kirsanova, M. A., Gippius, A. A., Tkachev, A. V., Gervits, N. E., ... Shevelkov, A. V. (2012). Intermetallic solid solution Fe 1-xCo xGa 3: Synthesis, structure, NQR study and electronic band structure calculations. Journal of Solid State Chemistry, 194, 361-368. https://doi.org/10.1016/j.jssc.2012.05.041
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. / Intermetallic solid solution Fe 1-xCo xGa 3 : Synthesis, structure, NQR study and electronic band structure calculations. In: Journal of Solid State Chemistry. 2012 ; Vol. 194. pp. 361-368.
@article{fff6fe3f4be2450da0779e82525362da,
title = "Intermetallic solid solution Fe 1-xCo xGa 3: Synthesis, structure, NQR study and electronic band structure calculations",
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).",
author = "Verchenko, {V. Yu} and Likhanov, {M. S.} and Kirsanova, {M. A.} and Gippius, {A. A.} and Tkachev, {A. V.} and Gervits, {N. E.} and Galeeva, {A. V.} and N. B{\"u}ttgen and W. Kr{\"a}tschmer and Chin-Shan Lue and Okhotnikov, {K. S.} and Shevelkov, {A. V.}",
year = "2012",
month = "10",
day = "1",
doi = "10.1016/j.jssc.2012.05.041",
language = "English",
volume = "194",
pages = "361--368",
journal = "Journal of Solid State Chemistry",
issn = "0022-4596",
publisher = "Academic Press Inc.",

}

Verchenko, VY, Likhanov, MS, Kirsanova, MA, Gippius, AA, Tkachev, AV, Gervits, NE, Galeeva, AV, Büttgen, N, Krätschmer, W, Lue, C-S, Okhotnikov, KS & Shevelkov, AV 2012, 'Intermetallic solid solution Fe 1-xCo xGa 3: Synthesis, structure, NQR study and electronic band structure calculations', Journal of Solid State Chemistry, vol. 194, pp. 361-368. https://doi.org/10.1016/j.jssc.2012.05.041

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 journalArticle

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).

UR - http://www.scopus.com/inward/record.url?scp=84866030177&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84866030177&partnerID=8YFLogxK

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 -