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- Haussermann, U, et al.
(author)
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Electronically induced phase transitions in ternary transition metal distannide systems
- 1998
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In: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. - : AMER CHEMICAL SOC. - 0002-7863. ; 120:39, s. 10136-10146
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Journal article (other academic/artistic)abstract
- Our experimental investigation of the quasi-binary systems TixV1-xSn2, TixFe1-xSn2, VxFe1-xSn2, FexCo1-xSn2, and CoxNi1-xSn2 revealed the interesting sequence of structures CuMg2 --> NiMg2 --> CuAl2 --> CoGe2, where the stability is primarily determined b
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- Haussermann, U., et al.
(author)
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FeGa3 and RuGa3 : Semiconducting intermetallic compounds
- 2002
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In: Journal of Solid State Chemistry. - : Elsevier BV. - 0022-4596 .- 1095-726X. ; 165:1, s. 94-99
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Journal article (peer-reviewed)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.
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- Haussermann, U., et al.
(author)
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Metal-nonmetal transition in the boron group elements
- 2003
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In: Physical Review Letters. - 0031-9007 .- 1079-7114. ; 90:6
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Journal article (peer-reviewed)abstract
- Structural competition in boron group elements has been studied by means of ab initio calculations. For boron we predict a structural change alpha-B-->alpha-Ga accompanied by a nonmetal-metal transition at a pressure of about 74 GPa. For Al and Ga we find an icosahedron based elemental modification (alpha-B) 0.22 and 0.05 eV/atom, respectively, higher in energy than the corresponding metallic ground state structures. In particular, the low energy difference for Ga raises expectations into the experimental feasibility of new modifications for these elements, especially in nanosized systems.
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- Haussermann, U, et al.
(author)
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The structure of alpha-gallium and its relationship to deltahedral clusters
- 1997
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In: CHEMISTRY-A EUROPEAN JOURNAL. - : WILEY-V C H VERLAG GMBH. - 0947-6539. ; 3:6, s. 904-911
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Journal article (other academic/artistic)abstract
- We present idealised geometrical models for the alpha-Ga and beta-Ga structures based on two differently distorted, corrugated 3(6) nets. We investigated the structural stability of two sets of two-dimensional and three-dimensional model structures consis
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