Chemical Bonding in Solids

Pere Alemany, Enric Canadell

    Research output: Chapter in BookChapterResearchpeer-review

    1 Citation (Scopus)

    Abstract

    © 2014 Wiley-VCH Verlag GmbH & Co.KGaA. All rights reserved. The main concepts used in the analysis of chemical bonding in solids (band structure, density of states (DOS), crystal orbital overlap populations/crystal orbital Hamilton populations (COOPs/COHPs), Mott-Hubbard localization, Peierls distortions) are briefly discussed. The relationship between chemical bonding and structural and transport properties of a series of metallic and magnetic Zintl phases (K3Bi2, K5Bi4, K4P3, Li2Ga, Ba7Ga4Sb9) is considered to illustrate the use of these tools. Although cations in these phases have long been considered to simply play the role of electron donors, insuring the stability of the anionic species subnetwork and providing some kind of "coulombic glue" keeping together the structure, analysis of the chemical bonding on the basis of first-principles DFT calculations clearly shows that this is not the case and that they play a crucial role in leading to the actual structural and transport properties of these solids.
    Original languageEnglish
    Title of host publicationThe Chemical Bond: Chemical Bonding Across the Periodic Table
    Pages445-476
    Number of pages31
    Volume9783527333158
    DOIs
    Publication statusPublished - 8 Jul 2014

    Keywords

    • Band theory
    • Chemical bonding
    • Density of states
    • Insulators
    • Metals
    • Mott-Hubbard insulators
    • Peierls distortion
    • Polar metallic solids
    • Semiconductors
    • Solid-molecule analogies
    • Solids
    • Zintl phases

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