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Title: Structural, electronic and optical properties of novel carbonate fluorides ABCO{sub 3}F (A=K, Rb, Cs; B=Ca, Sr)

Abstract

In the present study, we performed first principles calculations on the electronic and optical properties of layered alkali–alkaline earth carbonate fluorides which attract attention in the domain of nonlinear optics. The calculated lattice parameters and volumes with and without inclusion of van der Waals (vdW) correction methods to standard density functional methods were compared with experiments. We observed that vdW interactions are predominant in RbCaCO{sub 3}F and CsCaCO{sub 3}F as compared with other computed compounds. The calculated bulk modulus from single crystal elastic constants reveals that these materials are all relatively harder than the KH{sub 2}PO{sub 4} (KDP) crystal. We also found that these materials are wide band gap insulators as obtained from Tran–Blaha modified Becke–Johnson potential. The linear optical properties such as dielectric function, refractive indices, birefringence and absorption spectra are presented. Finally, the calculated birefringence values indicate that these crystals could be promising for producing phase matching in the deep ultra-violet region. - Graphical abstract: The co- and anti-parallel alignment of CO{sub 3} groups leads to larger and smaller SHG coefficients in (a) KCaCO{sub 3}F, (b) KSrCO{sub 3}F, (c) RbSrCO{sub 3}F, (d) RbCaCO{sub 3}F, and (e) CsCaCO{sub 3}F. - Highlights: • Effect of van der Waals interactions onmore » structural properties. • Single-crystalline elastic constants and mechanical stability. • Electronic properties. • Linear optical properties. • Comparison of present computed compounds with other well known materials in non-linear optical materials.« less

Authors:
; ;
Publication Date:
OSTI Identifier:
22334180
Resource Type:
Journal Article
Journal Name:
Journal of Solid State Chemistry
Additional Journal Information:
Journal Volume: 212; Other Information: Copyright (c) 2014 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0022-4596
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ABSORPTION SPECTRA; BIREFRINGENCE; CARBONATES; DENSITY FUNCTIONAL METHOD; DIELECTRIC MATERIALS; FLUORIDES; INCLUSIONS; INTERACTIONS; LATTICE PARAMETERS; MONOCRYSTALS; REFRACTIVE INDEX; VAN DER WAALS FORCES

Citation Formats

Narsimha Rao, E., Appalakondaiah, S., Yedukondalu, N., and Vaitheeswaran, G., E-mail: gvsp@uohyd.ernet.in. Structural, electronic and optical properties of novel carbonate fluorides ABCO{sub 3}F (A=K, Rb, Cs; B=Ca, Sr). United States: N. p., 2014. Web. doi:10.1016/J.JSSC.2014.01.029.
Narsimha Rao, E., Appalakondaiah, S., Yedukondalu, N., & Vaitheeswaran, G., E-mail: gvsp@uohyd.ernet.in. Structural, electronic and optical properties of novel carbonate fluorides ABCO{sub 3}F (A=K, Rb, Cs; B=Ca, Sr). United States. https://doi.org/10.1016/J.JSSC.2014.01.029
Narsimha Rao, E., Appalakondaiah, S., Yedukondalu, N., and Vaitheeswaran, G., E-mail: gvsp@uohyd.ernet.in. 2014. "Structural, electronic and optical properties of novel carbonate fluorides ABCO{sub 3}F (A=K, Rb, Cs; B=Ca, Sr)". United States. https://doi.org/10.1016/J.JSSC.2014.01.029.
@article{osti_22334180,
title = {Structural, electronic and optical properties of novel carbonate fluorides ABCO{sub 3}F (A=K, Rb, Cs; B=Ca, Sr)},
author = {Narsimha Rao, E. and Appalakondaiah, S. and Yedukondalu, N. and Vaitheeswaran, G., E-mail: gvsp@uohyd.ernet.in},
abstractNote = {In the present study, we performed first principles calculations on the electronic and optical properties of layered alkali–alkaline earth carbonate fluorides which attract attention in the domain of nonlinear optics. The calculated lattice parameters and volumes with and without inclusion of van der Waals (vdW) correction methods to standard density functional methods were compared with experiments. We observed that vdW interactions are predominant in RbCaCO{sub 3}F and CsCaCO{sub 3}F as compared with other computed compounds. The calculated bulk modulus from single crystal elastic constants reveals that these materials are all relatively harder than the KH{sub 2}PO{sub 4} (KDP) crystal. We also found that these materials are wide band gap insulators as obtained from Tran–Blaha modified Becke–Johnson potential. The linear optical properties such as dielectric function, refractive indices, birefringence and absorption spectra are presented. Finally, the calculated birefringence values indicate that these crystals could be promising for producing phase matching in the deep ultra-violet region. - Graphical abstract: The co- and anti-parallel alignment of CO{sub 3} groups leads to larger and smaller SHG coefficients in (a) KCaCO{sub 3}F, (b) KSrCO{sub 3}F, (c) RbSrCO{sub 3}F, (d) RbCaCO{sub 3}F, and (e) CsCaCO{sub 3}F. - Highlights: • Effect of van der Waals interactions on structural properties. • Single-crystalline elastic constants and mechanical stability. • Electronic properties. • Linear optical properties. • Comparison of present computed compounds with other well known materials in non-linear optical materials.},
doi = {10.1016/J.JSSC.2014.01.029},
url = {https://www.osti.gov/biblio/22334180}, journal = {Journal of Solid State Chemistry},
issn = {0022-4596},
number = ,
volume = 212,
place = {United States},
year = {Tue Apr 01 00:00:00 EDT 2014},
month = {Tue Apr 01 00:00:00 EDT 2014}
}