Ab initio study of the hydrogenation effects on the electronic, chemical, and magnetic structures of CeIrSb

doi:10.1016/J.SOLIDSTATESCIENCES.2011.02.011

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Ab initio study of the hydrogenation effects on the electronic, chemical, and magnetic structures of CeIrSb

S. Matar, E. Gaudin, B. Chevalier

May 1, 2011

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Solid State Sciences

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Key Takeaway

Key Takeaway: Hydrogenation of CeIrSb leads to CeIrSbH, resulting in changes in electronic structure and an antiferromagnetic ground state.

Abstract

Abstract Hydrogenation of CeIrSb, leading to CeIrSbH, induces changes of the electronic structure that we address within the density functional theory. The ab initio positioning of hydrogen within the structure in slightly distorted Ce 3 Ir tetrahedra, allows to reproduce the experimental findings of a Ce valence change from intermediate to trivalent in CeIrSbH with an antiferromagnetic ground state.

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