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

Kheifets A. S., Lun D. R., Savrasov S. Y.

Australian Natl Univ Res Sch Phys Sci & Engn Canberra Act 0200 Australia
Max Planck Inst Festkorperforsch D-70569 Stuttgart Germany

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.

Journal of Physics: Condensed Matter, 11 6779-6792, 1999.

Max-Planck Institut für Festkörperforschung;
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