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  Effect of the electropositive elements A = Sc, La, and Ce on the microscopic dynamics of AV2Al20

Koza, M. M., Leithe-Jasper, A., Sischka, E., Schnelle, W., Borrmann, H., Mutka, H., et al. (2014). Effect of the electropositive elements A = Sc, La, and Ce on the microscopic dynamics of AV2Al20. Physical Chemistry Chemical Physics, 16(48), 27119-27133. doi:10.1039/c4cp04097j.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0024-9C71-A Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0024-9C72-8
Genre: Journal Article

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 Creators:
Koza, Michael Marek1, Author
Leithe-Jasper, Andreas2, Author              
Sischka, Erik3, Author              
Schnelle, Walter4, Author              
Borrmann, Horst5, Author              
Mutka, Hannu1, Author
Grin, Yuri6, Author              
Affiliations:
1External Organizations, ou_persistent22              
2Andreas Leithe-Jasper, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863406              
3Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863404              
4Walter Schnelle, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863441              
5Horst Borrmann, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863410              
6Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863413              

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 Abstract: We report on the inelastic response of AV(2)Al(20) (with A - Sc, La and Ce) probed by high-resolution inelastic neutron scattering experiments. Intense signals associated with the dynamics of Sc, La and Ce are identified in the low-energy range at 6-14 meV in ScV2Al20 and at 8-16 meV in LaV2Al20 and CeV2Al20. Their response to temperature changes between 2 and 300 K reveals a very weak softening of the modes upon heating in LaV2Al20 and CeV2Al20 and a distinguished blue shift by about 2 meV in ScV2Al20. By means of density functional theory (DFT) and lattice dynamics calculations (LDC) we show that the unusual anharmonicity of the Sc-dominated modes is due to the local potential of Sc featured by a strong quartic term. The vibrational dynamics of ScV2Al20 as well as of LaV2Al20 and CeV2Al20 is reproduced by a set of eigenmodes. To screen the validity of the DFT and LDC results they are confronted with data from X-ray diffraction measurements. The effect of the strong phonon renormalization in ScV2Al20 on thermodynamic observables is computed on grounds of the LDC derived inelastic response. To set the data in a general context of AV(2)Al(20) compounds and their physical properties we report in addition computer and experimental results of the binary V2Al20 compound.

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Language(s): eng - English
 Dates: 2014-11-19
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Method: -
 Identifiers: ISI: 000345453200085
DOI: 10.1039/c4cp04097j
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Title: Physical Chemistry Chemical Physics
  Abbreviation : Phys. Chem. Chem. Phys.
Source Genre: Journal
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Publ. Info: Cambridge, England : Royal Society of Chemistry
Pages: - Volume / Issue: 16 (48) Sequence Number: - Start / End Page: 27119 - 27133 Identifier: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1