Compton scattering study of the silicon clathrate Ba8Si 46 : Experiment and theory
Physical Review B - Condensed Matter and Materials Physics Volume 71 Issue 12
Page 125125-
published_at 2005-03-15
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| File | |
| Title ( eng ) |
Compton scattering study of the silicon clathrate Ba8Si 46 : Experiment and theory
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| Creator |
Itou M.
Sakurai Y.
Usuda M.
Cros C.
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| Source Title |
Physical Review B - Condensed Matter and Materials Physics
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| Volume | 71 |
| Issue | 12 |
| Start Page | 125125 |
| Abstract |
The Compton profile of the Ba doped silicon clathrate (Ba 8Si46) has been studied using the high-resolution Compton scattering technique. The Compton profile is sensitive to the change of wave functions, and the good agreement between experiment and theory validates a theoretical prediction. A difference Compton profile between the Ba doped and nondoped clathrates (Si136) has been experimentally obtained and compared with that of a first-principles band structure calculation. The experiment and calculation show excellent agreement with respect to the overall shape in the profile. Analyses of partial density of the states (DOS) predict that, by doping Ba atoms into the Si cages, Ba 6s electrons are transferred into Ba 5d orbitals that are strongly hybridized with Si 3p orbitals. The hybridized states form a sharp peak of the DOS in close vicinity of the Fermi level, which plays an important role for the occurrence of superconductivity in Ba 8Si46.
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| NDC |
Physics [ 420 ]
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| Language |
eng
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| Resource Type | journal article |
| Publisher |
American Physical Society
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| Date of Issued | 2005-03-15 |
| Rights |
Copyright (c) 2005 American Physical Society
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| Publish Type | Version of Record |
| Access Rights | open access |
| Source Identifier |
[NCID] AA11187113
[ISSN] 1098-0121
[DOI] 10.1103/PhysRevB.71.125125
[DOI] http://dx.doi.org/10.1103/PhysRevB.71.125125
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