<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Li</mml:mi><mml:mi mathvariant="normal">Nb</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>ground- and excited-state properties from first-principles calculations

Schmidt, Wolf Gero; Albrecht, Manfred; Wippermann, Stefan Martin; Blankenburg, Stephan; Rauls, E.; Fuchs, F.; Rödl, Claudia; Furthmüller, J.; Hermann, Andreas

doi:10.1103/physrevb.77.035106

Cited by 89 publications

(65 citation statements)

References 44 publications

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“…The value of n is 1 2 for the allowed direct transition and 2 for the allowed indirect transition. As LN is an indirect band gap material [92,93], the optical band gap characterized by phonon mediated allowed indirect transitions near the fundamental AE in the absorption spectra is estimated using the relation [81]:…”

Section: Effect Of Defect Control Processes On the Optical Absorptionmentioning

confidence: 99%

Control of Intrinsic Defects in Lithium Niobate Single Crystal for Optoelectronic Applications

et al. 2017

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A single crystal of lithium niobate is an important optoelectronic material. It can be grown from direct melt only in a lithium deficient non-stoichiometric form as its stoichiometric composition exhibits incongruent melting. As a result it contains a number of intrinsic point defects such as Li-vacancies, Nb antisites, oxygen vacancies, as well as different types of polarons and bipolarons. All these defects adversely influence its optical and ferroelectric properties and pose a deterrent to the effective use of this material. Hence, controlling the defects in lithium niobate has been an exciting topic of research and development over the years. In this article we discuss the different methods of controlling the intrinsic defects in lithium niobate and a comparison of the effect of these methods on the crystalline quality, stoichiometry, optical absorption in the UV-vis region, electronic band-gap, and refractive index.

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Section: Effect Of Defect Control Processes On the Optical Absorptionmentioning

confidence: 99%

Control of Intrinsic Defects in Lithium Niobate Single Crystal for Optoelectronic Applications

et al. 2017

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“…[15] is much smaller (2.62 eV for the ferroelectric phase) than in the work [13] (3.69 eV). The most recent study [2] on the band structure found indirect band gaps of 3.48 and 2.47 eV for the ferro-and the paraelectric phase within the single-particle approximation. On top of this quasiparticle effects were included by using the GW approach [19] where a model dielectric function [20] was used as a further approximation to calculate W .…”

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confidence: 99%

Do we know the band gap of lithium niobate?

Thierfelder

Sanna

Schindlmayr

et al. 2010

Phys. Status Solidi (c)

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103

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Given the vast range of lithium niobate (LiNbO3) applications, the knowledge about its electronic and optical properties is surprisingly limited. The direct band gap of 3.7 eV for the ferroelectric phase – frequently cited in the literature – is concluded from optical experiments [1]. Recent theoretical investigations [2] show that the electronic band‐structure and optical properties are very sensitive to quasiparticle and electron‐hole attraction effects, which were included using the GW approximation for the electron self‐energy and the Bethe‐Salpeter equation respectively, both based on a model screening function. The calculated fundamental gap was found to be at least 1 eV larger than the experimental value. To resolve this discrepancy we performed first‐principles GW calculations for lithium niobate using the full‐potential linearized augmented plane‐wave (FLAPW) method [3]. Thereby we use the parameter‐free random phase approximation for a realistic description of the nonlocal and energydependent screening. This leads to a band gap of about 4.7 (4.2) eV for ferro(para)‐electric lithium niobate (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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“…This approach was recently shown to yield reliable structures and energies for bulk LN both in its paraelectric and ferroelectric phase [14].…”

Section: Methodsmentioning

confidence: 99%

Ab initio investigation of the LiNbO₃ (0001) surface

Sanna

Гавриленко

Schmidt

2010

Phys. Status Solidi (c)

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The polar surfaces of ferroelectric LiNbO3 have been investigated by an ab initio thermodynamical approach. Basing on density functional theory total energy calculations, we discuss the relative stability of a series of candidate surface structures with varying stoichiometry and surface reconstruction in dependence on the chemical environment. We determine the equilibrium geometry for the positively and negatively polarised surfaces and then discuss the influence of different stabilising mechanisms on the preferred terminations. Positive and negative surfaces are found to have different structure, stoichiometry and ionisation energy. The positive surface is found to contain more oxygen than the negative surface at similar conditions. Different stabilisation mechanisms like stoichiometry modification and reconstruction contribute to stabilise the polar surfaces (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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LiNbO3ground- and excited-state properties from first-principles calculations

Cited by 89 publications

References 44 publications

Control of Intrinsic Defects in Lithium Niobate Single Crystal for Optoelectronic Applications

Control of Intrinsic Defects in Lithium Niobate Single Crystal for Optoelectronic Applications

Do we know the band gap of lithium niobate?

Ab initio investigation of the LiNbO₃ (0001) surface

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LiNbO3ground- and excited-state properties from first-principles calculations

Cited by 89 publications

References 44 publications

Control of Intrinsic Defects in Lithium Niobate Single Crystal for Optoelectronic Applications

Control of Intrinsic Defects in Lithium Niobate Single Crystal for Optoelectronic Applications

Do we know the band gap of lithium niobate?

Ab initio investigation of the LiNbO3 (0001) surface

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Product

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About

Ab initio investigation of the LiNbO₃ (0001) surface