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Träfflista för sökning "WFRF:(Gali Adam) ;pers:(Deak Peter)"

Sökning: WFRF:(Gali Adam) > Deak Peter

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1.
  • Deak, Peter, et al. (författare)
  • Accurate defect levels obtained from the HSE06 range-separated hybrid functional
  • 2010
  • Ingår i: PHYSICAL REVIEW B. - : American Physical Society. - 1098-0121. ; 81:15, s. 153203-
  • Tidskriftsartikel (refereegranskat)abstract
    • Defect levels are a problem for standard implementations of density-functional theory and the error also influences the energetics. We demonstrate that the HSE06 functional, which describes the electronic structure of all group-IV semiconductors well (including Ge), gives highly accurate charge transition levels, too, if the defect wave function is host related-independent of localization. The degree of fulfilling the generalized Koopmans theorem shows the reliability of the results and the highest-occupied eigenvalue always seems to give the correct vertical ionization energy.
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2.
  • Gali, Adam, et al. (författare)
  • Theory of Spin-Conserving Excitation of the N-V- Center in Diamond
  • 2009
  • Ingår i: PHYSICAL REVIEW LETTERS. - 0031-9007. ; 103:18, s. 186404-
  • Tidskriftsartikel (refereegranskat)abstract
    • The negatively charged nitrogen-vacancy defect in diamond is an important atomic-scale structure that can be used as a qubit in quantum computing and as a marker in biomedical applications. Its usefulness relies on the ability to optically excite electrons between well-defined gap states, which requires a clear and detailed understanding of the relevant states and excitation processes. Here we show that by using hybrid density-functional-theory calculations in a large supercell we can reproduce the zero-phonon line and the Stokes and anti-Stokes shifts, yielding a complete picture of the spin-conserving excitation of this defect.
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