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Title: Investigation of the cluster formation in lithium niobate crystals by computer modeling method

Abstract

The processes occurring upon the formation of energetically equilibrium oxygen-octahedral clusters in the ferroelectric phase of a stoichiometric lithium niobate (LiNbO{sub 3}) crystal have been investigated by the computer modeling method within the semiclassical atomistic model. An energetically favorable cluster size (at which a structure similar to that of a congruent crystal is organized) is shown to exist. A stoichiometric cluster cannot exist because of the electroneutrality loss. The most energetically favorable cluster is that with a Li/Nb ratio of about 0.945, a value close to the lithium-to-niobium ratio for a congruent crystal.

Authors:
; ; ;  [1]
  1. Russian Academy of Sciences, Tananaev Institute of Chemistry and Technology of Rare Earth Elements and Mineral Raw Materials, Kola Science Centre (Russian Federation)
Publication Date:
OSTI Identifier:
22645203
Resource Type:
Journal Article
Resource Relation:
Journal Name: Crystallography Reports; Journal Volume: 62; Journal Issue: 2; Other Information: Copyright (c) 2017 Pleiades Publishing, Inc.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CRYSTALS; FERROELECTRIC MATERIALS; LITHIUM; LITHIUM COMPOUNDS; NIOBATES; NIOBIUM; NIOBIUM OXIDES; SIMULATION

Citation Formats

Voskresenskii, V. M., Starodub, O. R., E-mail: ol-star@mail.ru, Sidorov, N. V., and Palatnikov, M. N.. Investigation of the cluster formation in lithium niobate crystals by computer modeling method. United States: N. p., 2017. Web. doi:10.1134/S1063774517020316.
Voskresenskii, V. M., Starodub, O. R., E-mail: ol-star@mail.ru, Sidorov, N. V., & Palatnikov, M. N.. Investigation of the cluster formation in lithium niobate crystals by computer modeling method. United States. doi:10.1134/S1063774517020316.
Voskresenskii, V. M., Starodub, O. R., E-mail: ol-star@mail.ru, Sidorov, N. V., and Palatnikov, M. N.. Wed . "Investigation of the cluster formation in lithium niobate crystals by computer modeling method". United States. doi:10.1134/S1063774517020316.
@article{osti_22645203,
title = {Investigation of the cluster formation in lithium niobate crystals by computer modeling method},
author = {Voskresenskii, V. M. and Starodub, O. R., E-mail: ol-star@mail.ru and Sidorov, N. V. and Palatnikov, M. N.},
abstractNote = {The processes occurring upon the formation of energetically equilibrium oxygen-octahedral clusters in the ferroelectric phase of a stoichiometric lithium niobate (LiNbO{sub 3}) crystal have been investigated by the computer modeling method within the semiclassical atomistic model. An energetically favorable cluster size (at which a structure similar to that of a congruent crystal is organized) is shown to exist. A stoichiometric cluster cannot exist because of the electroneutrality loss. The most energetically favorable cluster is that with a Li/Nb ratio of about 0.945, a value close to the lithium-to-niobium ratio for a congruent crystal.},
doi = {10.1134/S1063774517020316},
journal = {Crystallography Reports},
number = 2,
volume = 62,
place = {United States},
year = {Wed Mar 15 00:00:00 EDT 2017},
month = {Wed Mar 15 00:00:00 EDT 2017}
}
  • The processes occurring during the formation of energetically equilibrium oxygen-octahedral clusters in the ferroelectric phase of lithium niobate (LiNbO{sub 3}) crystal, have been qualitatively modeled in dependence of the phase composition. The modeling results are compared with the data obtained within vacancy models. It is shown that the cluster structure constructed along the crystallographic Y axis is most ordered, while that constructed along the polar Z axis is least ordered. The largest spread in the ratio R = Li/Nb is observed in the direction of the Z axis.
  • A topographic investigation of periodically poled lithium niobate (PPLN) crystals was performed by recording a map of the crystal surface after a selective etching process using a standard profilometer. A procedure to correct for the systematic error introduced by the finite size of the tip is discussed in detail so that the width of ferroelectric domains can be mapped with an estimated tolerance of about 3% along the whole length of the sample. The method is applied to a PPLN structure obtained by the Czochralski off-center technique.
  • The depth-resolved micromodification of single-crystalline femtosecond laser irradiated Nd{sup 3+} doped MgO:LiNbO{sub 3} crystals is investigated by means of micro-Raman and microluminescence experiments. We have found that a permanent tensile stress of the order of 2 GPa is induced in the vicinity of ablated volume as a consequence of the pressure-wave propagation due to the thermoelastic relaxation of the laser irradiated material. Microluminescence experiments have revealed that, as a consequence of the permanent laser induced microstress, a localized redshift of the {sup 4}F{sub 3/2}{yields}{sup 4}I{sub 9/2} luminescence band of Nd{sup 3+} ions also takes place due to a crystal fieldmore » modification. The analysis of Raman and fluorescence bandwidths indicates that a slight lattice disorder and densification is induced by femtosecond laser irradiation.« less
  • The evolution of the self-assembled quasi-regular micro- and nanodomain structures after pulse infrared laser irradiation was studied by in situ optical observation. The average periods of the structures are much less than the sizes of the laser spots. The polarization reversal occurs through covering of the whole irradiated area by the nets of the spatially separated nanodomain chains and microdomain rays--''hatching effect.'' The main stages of the anisotropic nanodomain kinetics: nucleation, growth, and branching, have been singled out. The observed abnormal domain kinetics was attributed to the action of the pyroelectric field arising during cooling after laser heating.
  • The damage cause by pulsed electron beams of nanosecond duration to lithium niobate and tantalate crystals, as well as to sodium--barium niobate crystal has been studied. (AIP)