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• W2562726993 abstract "The structure and stability of defect clusters in ${mathrm{LiNbO}}_{3}$, as well as their influence on the linear and nonlinear optical susceptibilities, are calculated within density functional theory (DFT) using semilocal and hybrid exchange-correlation functionals. In particular, the complexes modeling the Li shortage during the crystal growth, the Li-vacancy model and the Nb-vacancy model, are examined in detail. It is found that clustering significantly decreases the formation energies of all considered defects with respect to the dilute limit. The Li-vacancy model is energetically preferred with respect to the total formation energy, while the Nb-vacancy model has the lowest formation energy per single point defect. The independent-particle approximation based on the hybrid DFT electronic structure describes the ${mathrm{LiNbO}}_{3}$ optical response much better than semilocal DFT. A further improvement between the calculated optical absorption and second-harmonic generation spectra with experiment is achieved if the calculations take defect complexes into account. Nb antisite polarons give rise to optical absorption within the band gap." @default.
• W2562726993 created "2017-01-06" @default.
• W2562726993 creator A5014829657 @default.
• W2562726993 creator A5026365998 @default.
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• W2562726993 date "2015-05-19" @default.
• W2562726993 modified "2023-10-18" @default.
• W2562726993 title "Defect complexes in congruent<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msub><mml:mi mathvariant=normal>LiNbO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>and their optical signatures" @default.
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• W2562726993 doi "https://doi.org/10.1103/physrevb.91.174106" @default.
• W2562726993 hasPublicationYear "2015" @default.
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