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On the origin of a band gap in compounds of diamond-like structures

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Köhler,  J.
Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;
Department Nanochemistry (Bettina V. Lotsch), Max Planck Institute for Solid State Research, Max Planck Society;

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Deng,  S. Q.
Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;
Department Nanochemistry (Bettina V. Lotsch), Max Planck Institute for Solid State Research, Max Planck Society;

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Whangbo,  M. H.
Department Nanochemistry (Bettina V. Lotsch), Max Planck Institute for Solid State Research, Max Planck Society;
Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;

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Citation

Köhler, J., Deng, S. Q., Lee, C., & Whangbo, M. H. (2007). On the origin of a band gap in compounds of diamond-like structures. Inorganic Chemistry, 46(6), 1957-1959.


Cite as: https://hdl.handle.net/21.11116/0000-000E-B6E5-2
Abstract
Electronic structure calculations were performed to examine the origin of a band gap present in most 18-electron half-Heusler compounds and its absence in NaTl. In these compounds of diamond-like structures, the presence or absence of a band gap is controlled by the sigma antibonding between the valence s orbitals, and the bonding characteristics of the late-main-group elements depend on the extent of their ns/np hybridization. Implications of these observations on the formal oxidation state and the covalent bonding of the transition-metal atoms in 18-electron half-Heusler and related compounds were discussed.