Synthesis, IR, UV-vis spectra, x-ray diffraction and band structure of a non-centrosymmetric borate single-crystal CaBiGaB2O7

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F09%3A00010051" target="_blank" >RIV/60076658:12640/09:00010051 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Synthesis, IR, UV-vis spectra, x-ray diffraction and band structure of a non-centrosymmetric borate single-crystal CaBiGaB2O7

Original language description

A non-centrosymmetric borate, CaBiGaB2O7, has been grown by a solid-state reaction method at a temperature below 700 degrees C. The single-crystal x-ray structural analysis has shown that it crystallizes in the tetragonal space group P (4) over bar2(1)mwith a = 0.7457( 1) nm, c = 0.4834(1) nm, Z = 2. It has a three-dimensional (3D) structure in which [B2O7](8-) groups are bridged by [GaO4](5-) tetrahedra through shared O atoms to form 2D (2)(infinity)[GaB2O7](5-) layers that are further linked by Bi3+/Ca2+ cations giving rise to the final 3D framework. The IR spectrum confirms the presence of [BO4](5-) groups and the UV-vis diffuse reflectance spectrum shows that the optical band gap is about 2.9 eV. This value is compared with our band structure calculations using the full potential linearized augmented plane wave approach within the framework of the Engel-Vosko GGA formalism.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BO - Biophysics

OECD FORD branch

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Project

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Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2009

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Physics-Condensed Matter

ISSN

0953-8984

e-ISSN

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Volume of the periodical

21

Issue of the periodical within the volume

20

Country of publishing house

GB - UNITED KINGDOM

Number of pages

7

Pages from-to

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UT code for WoS article

000265418600025

EID of the result in the Scopus database

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