First principle study of CsSrM3 (M=F, Cl)

Structural, elastic, chemical bonding and optoelectronic properties of materials are important to recognize their applications in technology. In the present work CsSrM3 (M=F, Cl) are investigated to obtained their structural, elastic, chemical bonding and optoelectronic properties using the highly accurate full potential linearized augmented plane wave method. The lattice constant increases while bulk modulus decreases going from F to Cl in CsSrM3. Both the compounds are found to have indirect bandgaps. CsSrF3 is found to have a mixed bonding nature, while it is purely ionic bonding in CsSrCl3. Optical responses of the materials are calculated in terms of dielectric functions, refractive indexes, reflectivities, energy loss functions, optical conductivities and absorption coefficients. Both the materials can be used for high frequency optical and optoelectronic devices, also they can be used for transparent coatings.