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- W2949797788 abstract "The second-order nonlinear optical coefficients in the static limit are evaluated using density functional perturbation theory from the electronic response to a static electric field for the group-III nitrides and several $mathrm{II}text{ensuremath{-}}mathrm{IV}text{ensuremath{-}}{mathrm{N}}_{2}$ ternary nitrides. They are compared with literature results using the sum over states approach including local field effects. The effects of the scissor correction are evaluated. Good agreement is obtained for GaN, AlN, and w-BN. For InN, the small or even negative gap in the LDA at $mathrm{ensuremath{Gamma}}$ causes an extreme sensitivity to the k point summation and pseudopotentials. Similar problems occur for other very small gap $mathrm{II}text{ensuremath{-}}mathrm{IV}text{ensuremath{-}}{mathrm{N}}_{2}$ semiconductors. The nonlinear optics coefficients are showing a general trend of increasing values with smaller gaps but no clear scaling relation with the direct gaps is obtained. In addition, unexpected changes in sign are found for the Si-based compounds, similar to the case of AlN, compared to the expected signs of ${d}_{33}$ in GaN. The Pockels coefficient, which includes in addition to the electronic response the phonon and piezoelectric response, is also evaluated. They show that the phonon and electronic contributions to the response in these materials are comparable in magnitude but in many cases of opposite sign." @default.
- W2949797788 created "2019-06-27" @default.
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- W2949797788 date "2019-03-07" @default.
- W2949797788 modified "2023-09-24" @default.
- W2949797788 title "First-principles calculations of second order nonlinear optical coefficients in the static limit and Pockels coefficients in III-N and II-IV-N 2 compounds" @default.
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