Computer-simulation studies of intrinsic defects in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">LiNbO</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>crystals

Donnerberg, H.; Tomlinson, S. M.; Catlow, C. Richard A.; Schirmer, O. F.

doi:10.1103/physrevb.40.11909

Cited by 226 publications

(126 citation statements)

References 29 publications

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“…[134][135][136][137][138] Major improvements could be achieved recently by another set of interatomic potentials 139 reproducing the properties of both the ferroelectric and paraelectric phases of LiNbO 3 and yielding a generally better level of agreement with experiment. The new set of pseudopotentials was based on the GULP code 140 and could be used to determine the formation energies of various intrinsic and extrinsic defects.…”

Section: Theoretical Models For Intrinsic and Extrinsic Defectsmentioning

confidence: 99%

“…The studies of Donnerberg et al 135 stressed the role of (Nb Li -V Nb ) and isolated Nb Li antisite defects. Their results had to be interpreted by assuming the existence of ilmenite-like stacking sequences in LiNbO 3 as suggested by Smyth.…”

Section: A Intrinsic Defectsmentioning

confidence: 99%

“…For larger Mg concentrations, magnesium enters both Li and Nb sites. 42,70,72,135 This scenario was refined by crystal density measurements in LiNbO 3 crystals doped with Mg in a wide concentration range. 164 Although no direct experimental evidence for the existence of additional charge compensation was found, in principle both niobium and lithium vacancies and even antisites should be admitted to describe the incorporation mechanism in detail.…”

Section: B Dopant Ionsmentioning

confidence: 99%

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Growth, defect structure, and THz application of stoichiometric lithium niobate

Lengyel

Péter

Kovács

et al. 2015

Applied Physics Reviews

106

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Owing to the extraordinary richness of its physical properties, congruent lithium niobate has attracted multidecade-long interest both for fundamental science and applications. The combination of ferro-, pyro-, and piezoelectric properties with large electro-optic, acousto-optic, and photoelastic coefficients as well as the strong photorefractive and photovoltaic effects offers a great potential for applications in modern optics. To provide powerful optical components in high energy laser applications, tailoring of key material parameters, especially stoichiometry, is required. This paper reviews the state of the art of growing large stoichiometric LiNbO 3 (sLN) crystals, in particular, the defect engineering of pure and doped sLN with emphasis on optical damage resistant (ODR) dopants (e.g., Mg, Zn, In, Sc, Hf, Zr, Sn). The discussion is focused on crystals grown by the high temperature top seeded solution growth (HTTSSG) technique using alkali oxide fluxing agents. Based on high-temperature phase equilibria studies of the Li 2 O-Nb 2 O 5 -X 2 O ternary systems (X ¼ Na, K, Rb, Cs), the impact of alkali homologue additives on the stoichiometry of the lithium niobate phase will be analyzed, together with a summary of the ultraviolet, infrared, and far-infrared absorption spectroscopic methods developed to characterize the composition of the crystals. It will be shown that using HTTSSG from K 2 O containing flux, crystals closest to the stoichiometric composition can be grown characterized by a UV-edge position of at about 302 nm and a single narrow hydroxyl band in the IR with a linewidth of less than 3 cm À1 at 300 K. The threshold concentrations for ODR dopants depend on crystal stoichiometry and the valence of the dopants; Raman spectra, hydroxyl vibration spectra, and Z-scan measurements prove to be useful to distinguish crystals below and above the photorefractive threshold. Crystals just above the threshold are preferred for most nonlinear optical applications apart holography and have the additional advantage to minimize the absorption even in the far-infrared (THz) range. The review also provides a discussion on the progress made in the characterization of non-stoichiometry related intrinsic and extrinsic defect structures in doped LN crystals, with emphasis on ODR-ion-doped and/or closely stoichiometric systems, based on both spectroscopic measurements and theoretical modelling, including the results of first principles quantum mechanical calculations on hydroxyl defects. It will also be shown that new perspective applications, e.g., the generation of high energy THz pulses with energies on the tens-of-mJ scale, are feasible with ODR-doped sLN crystals if optimal conditions, including the contact grating technique, are applied. V C 2015 AIP Publishing LLC.

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Section: Theoretical Models For Intrinsic and Extrinsic Defectsmentioning

confidence: 99%

Section: A Intrinsic Defectsmentioning

confidence: 99%

Section: B Dopant Ionsmentioning

confidence: 99%

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Growth, defect structure, and THz application of stoichiometric lithium niobate

Lengyel

Péter

Kovács

et al. 2015

Applied Physics Reviews

106

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“…In addition, a Fe-O-Fe three-body bond bending term is included to improve the directional character of that interaction [24,25], which is represented by VB(θ) = ½ kB (cos(θ)-cos(θ0)) 2 where θ0 is the equilibrium bond angle. We found that this additional three body term contributes mainly to improve the description of the model under pressure.…”

Section: Model Developmemntmentioning

confidence: 99%

Phase transitions and antiferroelectricity inBiFeO3from atomic-level simulations

et al. 2014

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“…An alternative model, first proposed by Nassau and Lines [3], explains the defect structure of congruent LiNbO 3 by the existence of stacking fault type defects. Recent computational results obtained by Donnerberg et al [4] indicate that these defects could be ilmenite-type stacking sequences probably forming substantial intergrowths. [5], but no correlation to the defect structure of congruent LiNbO 3 was made.…”

Section: Introductionmentioning

confidence: 98%