Full-potential linear-muffin-tin-orbital calculation of electron momentum densities of solids

A. S. Kheifets*, D. R. Lun, S. Yu Savrasov

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    17 Citations (Scopus)

    Abstract

    We calculate electron momentum densities of various crystalline solids by employing the linear-muffin-tin-orbital (LMTO) method. We use three levels of approximation to the LMTO: the simplest atomic sphere approximation (ASA), the ASA with overlap correction, and the full-potential (FP) LMTO. Although the band energies calculated using the ASA and the FP-LMTO are practically the same, there is a noticeable difference in the electron momentum densities which is not cured by making a simple overlap correction to the ASA-LMTO method.

    Original languageEnglish
    Pages (from-to)6779-6792
    Number of pages14
    JournalJournal of Physics Condensed Matter
    Volume11
    Issue number35
    DOIs
    Publication statusPublished - 6 Sept 1999

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