Electronic Structure of B-doped Diamond : A First-principles Study
Science and Technology of Advanced Materials Volume 7 Issue SUPPL. 1
Page 67-70
published_at 2006
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| File | |
| Title ( eng ) |
Electronic Structure of B-doped Diamond : A First-principles Study
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| Creator | |
| Source Title |
Science and Technology of Advanced Materials
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| Volume | 7 |
| Issue | SUPPL. 1 |
| Start Page | 67 |
| End Page | 70 |
| Abstract |
Electronic structure of B-doped diamond is studied based on first-principles calculations with supercell models for substitutional and interstitial doping at 1.5.3.1 at.% B concentrations. Substitutional doping induces holes around the valence-band maximum in a rigid-band fashion. The nearest neighbor C site to B shows a large energy shift of 1s core state, which may explain reasonably experimental features in recent photoemission and x-ray absorption spectra. Doping at interstitial Td site is found to be unstable compared with that at the substitutional site.
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| Keywords |
diamond
boron doping
first-principles calculation
superconductivity
XAS
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| NDC |
Physics [ 420 ]
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| Language |
eng
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| Resource Type | journal article |
| Publisher |
Elsevier
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| Date of Issued | 2006 |
| Rights |
Copyright (c) 2006 Elsevier Ltd.
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| Publish Type | Author’s Original |
| Access Rights | open access |
| Source Identifier |
[ISSN] 1468-6996
[DOI] 10.1016/j.stam.2006.02.011
[NCID] AA11561821
[DOI] http://dx.doi.org/10.1016/j.stam.2006.02.011
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