CALCULATION OF THE KNIGHT-SHIFT IN METALLIC BERYLLIUM WITH AN INTERMEDIATE OPW-TIGHT-BINDING METHOD

Journal Article · Wed Jan 01 00:00:00 EST 1964 · Physica

DOI:https://doi.org/10.1016/0031-8914(64)90203-4· OSTI ID:4065223

Schneider, W; Jansen, L; Etienne-Amberg, L

Calculated values of the Knight-shift in metallic beryllium using the method of orthogonalized plane waves (OPW) are larger than the experimental upper limit by an order of magnitude. It is supposed that this discrepancy is due to the fact that the local character of the conduction electron wave functions near atomic nuclei in this metal is not accurately represented by the OPW-method. A modified variational calculation is proposed with a basis set consisting of orthogonalized plane waves plus tight-binding valence functions. A test calculation is carried out for the point GAMMA at the center of the upper surface of the second Brillouin zone, and the symmetry GAMMA /sub 4/. It is found that admixture of tight-binding 2s-functions results in a considerable decrease of the calculated Knight-shift; the corresponding energy level lies a little below that obtained on the basis of three symmetrized orthogonalized plane waves. A possible connection between these results and recent experimental observations on the Fermi-surface of beryllium is discussed. (auth)

• Research Organization: Battelle Memorial Inst., Geneva
• NSA Number: NSA-18-016515
• OSTI ID: 4065223
• Journal Information: Physica, Vol. Vol: 30; Other Information: Orig. Receipt Date: 31-DEC-64
• Country of Publication: Country unknown/Code not available
• Language: English

Related Subjects

METALS, CERAMICS, AND OTHER MATERIALS
ATOMIC MODELS
BERYLLIUM
BINDING ENERGY
BRILLOUIN ZONE
CONFIGURATION
ELECTRIC CONDUCTIVITY
ELECTRONS
ENERGY LEVELS
FERMI SURFACE
FREQUENCY
KNIGHT SHIFT
NUCLEI
NUMERICALS
SPECTRAL SHIFT
SURFACES
TESTING
VALENCE ELECTRONS
WAVE MECHANICS