1995 Fiscal Year Final Research Report Summary
Electron-correlation in Compton Profiles of Alkaline- and 3d Transition metals.
| Project/Area Number |
06640491
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| Research Category |
Grant-in-Aid for General Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Research Field |
固体物性Ⅱ(磁性・金属・低温)
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| Research Institution | NIHON UNIVERSITY |
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Principal Investigator |
KUBO Yasunori NIHON UNIVERSITY,College of Humanities & Sciences, Professor, 文理学部, 教授 (60117497)
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| Project Period (FY) |
1994 – 1995
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| Keywords | Compton profile / electron momentum density / lithium / band theory / local-density approximation / FLAPW method / GW-approximation / electron correlation |
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| Research Abstract |
Self-interaction correction (SIC) effect to the local-density approximation (LDA) has been examined in the [100], [110] and [111] directional Compton profiles of Si, daiamond and Cu. The calculations have been performed by the full-potential linearized augmented plane wave (FLAPW) method. The results have been compared with experimental results. The discrepancies between the LDA calculations and experiments have been much improved by the SIC in the case of diamond and Cu. But, in the case of Si, the improvement is little observed.
The momentum distributions and Compton profiles of lithium and sodium have been studied with the conventional band theory based on the LDA and the so-called GW approximation (GWA) connected band theory. In the GWA,the basis sets : eigenenergies and eigenstates generated by the FLAPW are used. In the case of sodium, the measured Compton profiles are well reproduced by the theoretical profiles based on an interacting electron gas model. However, as for lithium, it has been shown that anisotropic electron-correlation effects are important in reproducing the measured profiles.
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