Ab initio studies of structural, elastic, and electronic properties of R Rh3 BX (R=Sc, Y, La, and Ce)

Hidenobu Kojima, Ryoji Sahara, Toestu Shishido, Akiko Nomura, Kunio Kudou, Shigeru Okada, Vijay Kumar, Kazuo Nakajima, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

16 Citations (Scopus)

Abstract

The variations in the atomic and electronic structures as well as the elastic properties of perovskite-type R Rh3 BX (R=Sc, Y, La, and Ce) compounds are understood as a function of X in terms of the changes in the cohesive energy and the covalent and ionic bonding using ab initio calculations. A strong covalent bonding is obtained between B 2p and Rh 4d orbitals in all cases. For R=Ce, f-d hybridization is significant and the Fermi level lies in a pseudogap similar to the case where B is replaced by C, leading to further possibilities of designing such compounds.

Original languageEnglish
Article number081901
JournalApplied Physics Letters
Volume91
Issue number8
DOIs
Publication statusPublished - 2007

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

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