Intermediate cerium valence intermetallics Ce4RuMg, Ce23Ru7Mg4, CeRu2Mg5, and Ce2Ru4Mg17: Electronic structures and chemical bonding from DFT

Samir F. Matar (1)

1 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux

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.

Mots clés: Rare-earth intermetallics; Ab-initio calculations

Domaines: Matériaux

Samir F. Matar. Intermediate cerium valence intermetallics Ce4RuMg, Ce23Ru7Mg4, CeRu2Mg5, and Ce2Ru4Mg17: Electronic structures and chemical bonding from DFT. Intermetallics, 2012, 31, pp.88-93. ⟨10.1016/j.intermet.2012.06.005⟩. ⟨hal-00745559⟩