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

doi:10.1063/1.2769758

Ab initio studies of structural, elastic, and electronic properties of R Rh₃ B_X (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 journal › Article › peer-review

17 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 language	English
Article number	081901
Journal	Applied Physics Letters
Volume	91
Issue number	8
DOIs	https://doi.org/10.1063/1.2769758
Publication status	Published - 2007
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy (miscellaneous)

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10.1063/1.2769758

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

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.",

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

note = "Funding Information: The authors are grateful to the staff of the Center for Computational Materials Science of IMR for their kind support and to the Sumitomo Foundation for financial support. One of the authors (V.K.) thankfully acknowleges the kind hospitality at the International Frontier Center for Advanced Materials (IFCAM) of IMR.",

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language = "English",

volume = "91",

journal = "Applied Physics Letters",

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T1 - Ab initio studies of structural, elastic, and electronic properties of R Rh3 BX (R=Sc, Y, La, and Ce)

AU - Kojima, Hidenobu

AU - Sahara, Ryoji

AU - Shishido, Toestu

AU - Nomura, Akiko

AU - Kudou, Kunio

AU - Okada, Shigeru

AU - Kumar, Vijay

AU - Nakajima, Kazuo

AU - Kawazoe, Yoshiyuki

N1 - Funding Information: The authors are grateful to the staff of the Center for Computational Materials Science of IMR for their kind support and to the Sumitomo Foundation for financial support. One of the authors (V.K.) thankfully acknowleges the kind hospitality at the International Frontier Center for Advanced Materials (IFCAM) of IMR.

PY - 2007

Y1 - 2007

N2 - 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.

AB - 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.

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

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