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FeGa3 and RuGa3: Semiconducting intermetallic compounds

Haussermann, U; Bostrom, M; Viklund, Per LU ; Rapp, O and Bjornangen, T (2002) In Journal of Solid State Chemistry 165(1). p.94-99
Abstract
The intermetallic compounds FeGa3 and RuGa3 were prepared from the elements using a Ga flux and their structures were refined from single-crystal X-ray data. Both compounds crystallize with the FeGa3 structure type (tetragonal, space group P4(2)/mnm, Z=4). Electrical resistivity measurements revealed a semiconducting behavior for FeGa3 and RuGa3, which is in contrast to the good metallic conductivity observed for the isotypic compound CoGa3. The origin of the different electronic properties of these materials was investigated by first-principle calculations. It was found that in compounds adopting the FeGa3 structure type the transition metal atoms and Ga atoms interact strongly. This opens a d-p hybridization bandgap with a size of about... (More)
The intermetallic compounds FeGa3 and RuGa3 were prepared from the elements using a Ga flux and their structures were refined from single-crystal X-ray data. Both compounds crystallize with the FeGa3 structure type (tetragonal, space group P4(2)/mnm, Z=4). Electrical resistivity measurements revealed a semiconducting behavior for FeGa3 and RuGa3, which is in contrast to the good metallic conductivity observed for the isotypic compound CoGa3. The origin of the different electronic properties of these materials was investigated by first-principle calculations. It was found that in compounds adopting the FeGa3 structure type the transition metal atoms and Ga atoms interact strongly. This opens a d-p hybridization bandgap with a size of about 0.31 eV in the density of states at the Fermi level for 17-electron compounds (i.e., FeGa3 and RuGa3). The electronic structure of CoGa3 (an 18-electron compound) displays rigid band behavior with respect to FeGa3. As a consequence, the Fermi level in CoGa3 becomes located above the d-p hybridization gap which explains its metaltic conductivity. (C) 2002 Elsevier Science (USA). (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Solid State Chemistry
volume
165
issue
1
pages
94 - 99
publisher
Elsevier
external identifiers
  • wos:000175169200014
  • scopus:0036334775
ISSN
0022-4596
DOI
10.1006/jssc.2001.9503
language
English
LU publication?
yes
id
b881129d-bf69-402f-8470-65dbd24cfa02 (old id 339893)
date added to LUP
2007-08-24 15:35:36
date last changed
2017-12-10 04:31:34
@article{b881129d-bf69-402f-8470-65dbd24cfa02,
  abstract     = {The intermetallic compounds FeGa3 and RuGa3 were prepared from the elements using a Ga flux and their structures were refined from single-crystal X-ray data. Both compounds crystallize with the FeGa3 structure type (tetragonal, space group P4(2)/mnm, Z=4). Electrical resistivity measurements revealed a semiconducting behavior for FeGa3 and RuGa3, which is in contrast to the good metallic conductivity observed for the isotypic compound CoGa3. The origin of the different electronic properties of these materials was investigated by first-principle calculations. It was found that in compounds adopting the FeGa3 structure type the transition metal atoms and Ga atoms interact strongly. This opens a d-p hybridization bandgap with a size of about 0.31 eV in the density of states at the Fermi level for 17-electron compounds (i.e., FeGa3 and RuGa3). The electronic structure of CoGa3 (an 18-electron compound) displays rigid band behavior with respect to FeGa3. As a consequence, the Fermi level in CoGa3 becomes located above the d-p hybridization gap which explains its metaltic conductivity. (C) 2002 Elsevier Science (USA).},
  author       = {Haussermann, U and Bostrom, M and Viklund, Per and Rapp, O and Bjornangen, T},
  issn         = {0022-4596},
  language     = {eng},
  number       = {1},
  pages        = {94--99},
  publisher    = {Elsevier},
  series       = {Journal of Solid State Chemistry},
  title        = {FeGa3 and RuGa3: Semiconducting intermetallic compounds},
  url          = {http://dx.doi.org/10.1006/jssc.2001.9503},
  volume       = {165},
  year         = {2002},
}