Comparison of a Hartree-Fock Like and Statistical Exchange Potentials for Metallic Sodium
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概要
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First-principles OPW energy-band calculations have been made for metallic sodium in two different types of exchange approximations. First a k-dependent core-conduction exchange potential has been derived from the Hartree-Fock equations with the use of the available core and conduction electron wave functions, and combined with the conduction-conduction exchange potential of p^<1/3> type. Then the Knight shift parameter P_F=-<|ψk_F(0)|^2>_<av> is found to be 0.362a. u. (80% of the experimental value). The Fermi surface is also in reasonable agreement with experiment. Second the statistical exchange of Slater with a scale factor α (the Xα method) has been examined, varying α from 1 to 0.9, 0.81, 0.74, and to 2/3. The best result has been obtained with α=0.81. At this α, the Fermi surface is in good agreement with experiment, but the value of P_F is like those of the earlier calculations based on the prokofjew potential.
- 社団法人日本物理学会の論文
- 1971-11-05