4.6 Article

A Density-Functional Theory Study of Hole and Defect-Bound Exciton Polarons in Lithium Niobate

Related references

Note: Only part of the references are listed.
Article Physics, Multidisciplinary

Evaluation of similarities and differences of LiTaO3 and LiNbO3 based on high-T-conductivity, nonlinear optical fs-spectroscopy and ab initio modeling of polaronic structures

A. Krampf et al.

Summary: The investigation reveals some differences between LT and LN with respect to polaronic defects, optical response, and electrical conductivity. Despite fundamental similarities, discrepancies in structure, energy landscape, and temperature behavior between the two materials suggest potential for novel applications.

NEW JOURNAL OF PHYSICS (2021)

Article Crystallography

Electron Polarons in Lithium Niobate: Charge Localization, Lattice Deformation, and Optical Response

Falko Schmidt et al.

Summary: In this study, different types of electron polarons in lithium niobate are analyzed using first-principles calculations, revealing varying degrees of structural relaxation and energy level changes. These effects ultimately influence the optical properties and absorption spectra in the material.

CRYSTALS (2021)

Article Materials Science, Multidisciplinary

Polaronic enhancement of second-harmonic generation in lithium niobate

Agnieszka L. Kozub et al.

Summary: Density-functional theory within a Berry-phase formulation is used to determine the second-order susceptibility of lithium niobate. Defect-trapped polarons and bipolarons enhance the nonlinear susceptibility of the material, especially when localized at specific defect pairs. This enhancement is due to the formation of polaronic states inside the band gap, allowing for spatial and transient modification of second-harmonic generation in macroscopic samples through illumination.

PHYSICAL REVIEW B (2021)

Article Materials Science, Multidisciplinary

Predictions on structural, electronic, optical and thermal properties of lithium niobate via first-principle computations

M. Boukhtouta et al.

PHILOSOPHICAL MAGAZINE (2020)

Article Materials Science, Multidisciplinary

Pulse-induced transient blue absorption related with long-lived excitonic states in iron-doped lithium niobate

Simon Messerschmidt et al.

OPTICAL MATERIALS EXPRESS (2019)

Article Physics, Condensed Matter

The role of self-trapped excitons in polaronic recombination processes in lithium niobate

S. Messerschmidt et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2019)

Article Materials Science, Multidisciplinary

Picosecond near-to-mid-infrared absorption of pulse-injected small polarons in magnesium doped lithium niobate

Felix Freytag et al.

OPTICAL MATERIALS EXPRESS (2018)

Article Physics, Condensed Matter

Advanced capabilities for materials modelling with QUANTUM ESPRESSO

P. Giannozzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2017)

Article Materials Science, Multidisciplinary

Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory

Michael Friedrich et al.

PHYSICAL REVIEW MATERIALS (2017)

Article Materials Science, Multidisciplinary

Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory

Michael Friedrich et al.

PHYSICAL REVIEW MATERIALS (2017)

Article Materials Science, Multidisciplinary

LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects

A. Riefer et al.

PHYSICAL REVIEW B (2016)

Article Materials Science, Multidisciplinary

Time-resolved photoluminescence spectroscopy of NbNb4+ and O- polarons in LiNbO3 single crystals

T. Kaempfe et al.

PHYSICAL REVIEW B (2016)

Article Physics, Condensed Matter

Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory

Michael Friedrich et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2015)

Review Physics, Applied

Optical nonlinearities of small polarons in lithium niobate

Mirco Imlau et al.

APPLIED PHYSICS REVIEWS (2015)

Proceedings Paper Engineering, Electrical & Electronic

Integrated optics on Lithium Niobate for sensing applications

A. Zaltron et al.

OPTICAL SENSORS 2015 (2015)

Article Materials Science, Multidisciplinary

Optical response of stoichiometric and congruent lithium niobate from first-principles calculations

A. Riefer et al.

PHYSICAL REVIEW B (2013)

Article Materials Science, Multidisciplinary

First-principles theory of orbital magnetization

Davide Ceresoli et al.

PHYSICAL REVIEW B (2010)

Article Computer Science, Interdisciplinary Applications

yambo: An ab initio tool for excited state calculations

Andrea Marini et al.

COMPUTER PHYSICS COMMUNICATIONS (2009)

Article Physics, Condensed Matter

Absorption cross sections and number densities of electron and hole polarons in congruently melting LiNbO3

C. Merschjann et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2009)

Review Physics, Condensed Matter

Electron small polarons and bipolarons in LiNbO3

O. F. Schirmer et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2009)

Review Physics, Condensed Matter

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2009)

Article Materials Science, Multidisciplinary

Influence of Mg doping on the behaviour of polaronic light-induced absorption in LiNbO3

D. Conradi et al.

PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS (2008)

Article Materials Science, Multidisciplinary

LiNbO3 ground- and excited-state properties from first-principles calculations

W. G. Schmidt et al.

PHYSICAL REVIEW B (2008)

Article Materials Science, Multidisciplinary

Stability of intrinsic defects and defect clusters in LiNbO3 from density functional theory calculations

Haixuan Xu et al.

PHYSICAL REVIEW B (2008)

Article Physics, Multidisciplinary

Restoring the density-gradient expansion for exchange in solids and surfaces

John P. Perdew et al.

PHYSICAL REVIEW LETTERS (2008)

Article Chemistry, Multidisciplinary

First-principles study on the formation energies of intrinsic defects in LiNbO3

Qingkun Li et al.

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2007)

Review Physics, Condensed Matter

O- bound small polarons in oxide materials

O. F. Schirmer

JOURNAL OF PHYSICS-CONDENSED MATTER (2006)

Article Crystallography

Lithium niobate optical modulators: Devices and applications

LN Binh

JOURNAL OF CRYSTAL GROWTH (2006)

Article Materials Science, Multidisciplinary

Linear response approach to the calculation of the effective interaction parameters in the LDA+U method

M Cococcioni et al.

PHYSICAL REVIEW B (2005)

Article Crystallography

Transient and stable color centers in pure and Cu-doped LiNbO3

A Matkovskii et al.

CRYSTAL RESEARCH AND TECHNOLOGY (2003)

Article Physics, Multidisciplinary

First-principles theory of the EPR g tensor in solids:: Defects in quartz -: art. no. 086403

CJ Pickard et al.

PHYSICAL REVIEW LETTERS (2002)

Article Materials Science, Multidisciplinary

All-electron magnetic response with pseudopotentials: NMR chemical shifts

CJ Pickard et al.

PHYSICAL REVIEW B (2001)

Article Engineering, Electrical & Electronic

Transient absorption and luminescence of LiNbO3 and KNbO3

L Grigorjeva et al.

INTEGRATED FERROELECTRICS (2001)