Journal
PHYSICAL REVIEW LETTERS
Volume 105, Issue 26, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.105.265501
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Funding
- NSF [DMR10-1006184]
- Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division
- U.S. DOE [DE-AC02-05CH11231]
- ERC under European Community [239578]
- European Research Council (ERC) [239578] Funding Source: European Research Council (ERC)
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We calculate from first principles the temperature-dependent renormalization of the direct band gap of diamond arising from electron-phonon interactions. The calculated temperature dependence is in good agreement with spectroscopic ellipsometry measurements, and the zero-point renormalization of the band gap is found to be as large as 0.6 eV. We also calculate the temperature-dependent broadening of the direct absorption edge and find good agreement with experiment. Our work calls for a critical revision of the band structures of other carbon-based materials calculated by neglecting electron-phonon interactions.
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