Theoretical Calculation of Compton Profiles for Simple Ionic Crystals. II. Evidence against the Prevalent Picture of O^<2-> in MgO
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概要
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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' .
- 社団法人日本物理学会の論文
- 1986-05-15
著者
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Fujii Shinpei
Department Of Physics Faculty Of Science Kagoshima University
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Fujii Shinpei
Institute Of Physics College Of Arts And Sciences University Of Tokyo:department Of Physics Faculty
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MIZUNO Yukio
Institute of Physics,College of Arts and Sciences,University of Tokyo
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KODAMA Akio
Fuyo Data Processing & Systems Development Ltd.
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Mizuno Yukio
Institute Of Physics College Of General Education University Of Tokyo
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MIZUNO Yukio
Insititute of Physics, College of Arts and Sciences University of Tokyo
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Mizuno Yukio
Institute For Physics College Of General Education University Of Tokyo
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Kodama Akio
Fuyo Data Processing & Systems Development Ltd.
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