First-principles calculation of the optical absorption in diamond

A. R. Lubinsky*, D. E. Ellis, G. S. Painter

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

Abstract

A nonempirical first-principles energy-band calculation for diamond has been used to calculate the optical absorption expressed as the imaginary part of the complex dielectric function ε2(ω) in the random-phase approximation. The use of k→-dependent transition-probability matrix elements calculated from the Bloch linear-combination-of-atomic-orbitals wave functions is found to significantly improve agreement of the calculated ε2(ω) with experiment, as compared to the results obtained with averaged matrix elements. Within the statistical exchange one-electron band model Hamiltonian and the random-phase approximation to the dielectric function, we find good agreement with experiment for the magnitude and position of the main peak and general shape of ε2(ω) over a large energy range without any empirical adjustment of the calculation. There is structure in the low-energy region which is not reproduced by our treatment, suggesting inherent deficiencies of the band model and/or limitations of the theoretical expression for ε2(ω).

Original languageEnglish (US)
Pages (from-to)3950-3956
Number of pages7
JournalPhysical Review B
Volume6
Issue number10
DOIs
StatePublished - Jan 1 1972

ASJC Scopus subject areas

  • Condensed Matter Physics

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