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Conduction spin density and knight shift of copper
Author(s) -
Bross H.
Publication year - 1982
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221140228
Subject(s) - knight shift , pauli exclusion principle , condensed matter physics , fermi surface , density of states , physics , formalism (music) , copper , spin (aerodynamics) , quantum mechanics , chemistry , thermodynamics , art , musical , superconductivity , organic chemistry , visual arts
Using Chodorow's potential the energy eigenvalues and wave functions of metallic Cu are obtained by the MAPW formalism. In accordance with other investigations the Fermi surface is in close agreement with de Haas‐van Alphen experiments. The Fermi‐surface average of the probability 〈 Ψnk (0)| 2 〉FS yields the spin density at the nuclear sites. Due to many‐body corrections of the Pauli spin susceptibility a reliable value of the Knight shift cannot be derived from first principles. By comparing with the experimental value of the Knight shift it is found that many‐body effects enhance the Pauli susceptibility by a factor of 1.25.