MATAR, Samir F.

doi:10.1016/j.intermet.2012.06.005

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MATAR, Samir F.
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

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Intermetallics. 2012, vol. 31, p. 88-93

Elsevier

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The electronic structures of the intermediate-valent cerium compounds Ce4RuMg, Ce23Ru7Mg4, CeRu2Mg5, and Ce2Ru4Mg17 were studied ab-initio by DFT calculations. Common structural characteristics are short Ce∼4+-Ru bonds accompanied by intermediate-valent or almost tetravalent cerium. The degree of depletion of the cerium 4f shell is well monitored in the DOS plots, paralleled by strong covalent Ce-Ru bonding. We also derive magnitudes for the electronic contribution to the specific heat of these compounds in order to appreciate their intermediate valence behaviours.< Leer menos

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Rare-earth intermetallics

Ab-initio calculations

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