Intermediate cerium valence intermetallics Ce_4RuMg, Ce_(23)Ru_7Mg_4, CeRu_2Mg_5, and Ce_2Ru_4Mg_(17): Electronic structures and chemical bonding from DFT

Samir F. Matar; Bernard Chevalier; Rainer Pottgen

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Intermediate cerium valence intermetallics Ce_4RuMg, Ce_(23)Ru_7Mg_4, CeRu_2Mg_5, and Ce_2Ru_4Mg_(17): Electronic structures and chemical bonding from DFT

机译：中间价铈金属间化合物Ce_4RuMg，Ce_（23）Ru_7Mg_4，CeRu_2Mg_5和Ce_2Ru_4Mg_（17）：DFT的电子结构和化学键合

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The electronic structures of the intermediate-valent cerium compounds Ce_4RuMg, Ce_(23)Ru_7Mg_4 CeRu_2Mg_5, and Ce_2Ru_4Mg_(17) were studied ab-initio by DFT calculations. Common structural character istics 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.

机译：通过DFT计算从头开始研究了中等价铈化合物Ce_4RuMg，Ce_（23）Ru_7Mg_4 CeRu_2Mg_5和Ce_2Ru_4Mg_（17）的电子结构。常见的结构特征是短的Ce〜（〜4 +）-Ru键伴有中等价或几乎四价的铈。在DOS图中很好地监测了铈4f壳的耗竭程度，并与强共价Ce-Ru键合在一起。我们还推导了电子对这些化合物的比热的贡献量，以便了解它们的中间价行为。

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《Intermetallics》 |2012年第null期|共6页
作者
Samir F. Matar; Bernard Chevalier; Rainer Pottgen;
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正文语种 eng
中图分类合金学与各种性质合金;
关键词
A. Rare-earth intermetallics; E. Ab-initio calculations;

机译：A.稀土金属互化物;E.从头算;

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1. Intermediate cerium valence intermetallics Ce_4RuMg, Ce_(23)Ru_7Mg_4, CeRu_2Mg_5, and Ce_2Ru_4Mg_(17): Electronic structures and chemical bonding from DFT [J] . Samir F. Matar, Bernard Chevalier, Rainer Pottgen Intermetallics . 2012,第Null期

机译：中间价铈金属间化合物Ce_4RuMg，Ce_（23）Ru_7Mg_4，CeRu_2Mg_5和Ce_2Ru_4Mg_（17）：DFT的电子结构和化学键合
2. Mixed cerium valence and unusual Ce-Ru bonding in Ce_(23)Ru_7Cd_4 [J] . Frank Tappe, Wilfried Hermes, Matthias Eul Intermetallics . 2009,第12期

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Intermediate cerium valence intermetallics Ce_4RuMg, Ce_(23)Ru_7Mg_4, CeRu_2Mg_5, and Ce_2Ru_4Mg_(17): Electronic structures and chemical bonding from DFT

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