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

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 de...

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Veröffentlicht in:	Journal of solid state chemistry 2014-04, Vol.212
Hauptverfasser:	Narsimha Rao, E., Appalakondaiah, S., Yedukondalu, N., Vaitheeswaran, G.
Format:	Artikel
Sprache:	eng
Schlagworte:	ABSORPTION SPECTRA BIREFRINGENCE CARBONATES DENSITY FUNCTIONAL METHOD DIELECTRIC MATERIALS FLUORIDES INCLUSIONS INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY INTERACTIONS LATTICE PARAMETERS MONOCRYSTALS REFRACTIVE INDEX VAN DER WAALS FORCES
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