Theoretical Calculation of Compton Profiles for Simple Ionic Crystals. II. Evidence against the Prevalent Picture of O^ in MgO

元データ 1986-05-15 社団法人日本物理学会

概要

The electronic ground state of the Mg0 crystal is studied on the basis of the Heit-ler-London picture. The electron density in momentum space is calculated by usingthe 2nd-order cluster approximation mentioned in the preceding paper of this series.In the present study two extremes are chosen from available wavefunctions of the 0'ion, all now available ones having the free ion-like symmetry 'S. It is shown quan-titatively that neither of the obtained electron-momentum densities is consistent withboth of the observed isotropic Compton profile and cohesive energy. The presentresults indicate that the difficulty will be removed by adopting non-sphericallydistorted wavefunctions for O' .

著者

Fujii Shinpei Department Of Physics Faculty Of Science Kagoshima University
Fujii Shinpei Institute Of Physics College Of Arts And Sciences University Of Tokyo:department Of Physics Faculty
MIZUNO Yukio Institute of Physics,College of Arts and Sciences,University of Tokyo
KODAMA Akio Fuyo Data Processing & Systems Development Ltd.
Mizuno Yukio Institute Of Physics College Of General Education University Of Tokyo
MIZUNO Yukio Insititute of Physics, College of Arts and Sciences University of Tokyo
Mizuno Yukio Institute For Physics College Of General Education University Of Tokyo
Kodama Akio Fuyo Data Processing & Systems Development Ltd.

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