Computer simulation of metal co-doping in lithium niobate

Araujo, Romel M.; Valério, Mário E.G.; Jackson, Robert A.

doi:10.1098/rspa.2014.0406

Cited by 6 publications

(4 citation statements)

References 19 publications

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“…165 Predictions of computer modelling of this kind may be helpful for tailoring material properties without expensive and time consuming experiments.…”

Section: B Dopant Ionsmentioning

confidence: 99%

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

Lengyel

Péter

Kovács

et al. 2015

Applied Physics Reviews

105

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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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“…165 Predictions of computer modelling of this kind may be helpful for tailoring material properties without expensive and time consuming experiments.…”

Section: B Dopant Ionsmentioning

confidence: 99%

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

Lengyel

Péter

Kovács

et al. 2015

Applied Physics Reviews

105

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“…In this paper, use is made of the lattice energy minimisation method, in which the lattice energy of a given structure is calculated, and the structure varied until a minimum in the energy is found. This approach has been applied to a wide range of inorganic materials, with specific applications to LiNbO 3 reported in references [7]- [11]. The method makes use of interatomic potentials to describe the interactions between ions in the solid, as described in the next section, 2.1.…”

Section: Methodsmentioning

confidence: 99%

“…This approach has been applied to a wide range of inorganic materials, with specific applications to LiNbO 3 reported in references [7][8][9][10][11]. The method makes use of interatomic potentials to describe the interactions between ions in the solid, as described in the next Section 2.1.…”

Section: Methodsmentioning

confidence: 99%

“…Previous papers have reported the derivation of an interatomic potential for LiNbO 3 [7], the doping of the structure by rare earth ions [8,9], doping with Sc, Cr, Fe and In [10], and metal co-doping [11]. These papers show that modelling can predict the energetically optimal locations of the dopant ions, and calculate the energy involved in the doping process, making it a suitable method to study Hf-doped lithium niobate, with the aim of establishing the optimal doping site and charge compensation scheme.…”

Section: Introductionmentioning

confidence: 99%

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Computer Modelling of Hafnium Doping in Lithium Niobate

Araujo¹,

Valério

Jackson

2018

Crystals

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Lithium niobate (LiNbO 3 ) is an important technological material with good electro-optic, acousto-optic, elasto-optic, piezoelectric and nonlinear properties. Doping LiNbO 3 with hafnium (Hf) has been shown to improve the resistance of the material to optical damage. Computer modelling provides a useful means of determining the properties of doped and undoped LiNbO 3 , including its defect chemistry, and the effect of doping on the structure. In this paper, Hf-doped LiNbO 3 has been modelled, and the final defect configurations are found to be consistent with experimental results.

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