First principle study of MF2 (M = Mg, Ca, Sr, Ba, Ra) compounds AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2013.09.010

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Highlights • Structural, elastic, electronic and optical properties of MF2 (M = Mg, Ca, Sr, Ba, Ra) compounds are studied. • All the compounds have indirect band gaps. • These are transparent materials. • These compounds can effectively used for optics applications. Dialkali halides have been widely studied because of their large transparency range. The structural, elastic, electronic and optical properties of MF2 (M = Mg, Ca, Sr, Ba, Ra) compounds in fluorite structure have been studied by using self consistent full potential linearized augmented plane wave (FLAPW) method with Wu–Cohen generalized gradient approximation (WC-GGA) and the modified Becke–Johnson potentials. Lattice constant varies inversely to bulk modulus by changing the cation from Mg to Ra in MF2. All the compounds are found to have wide indirect band gap. Refractive index, reflectivity and optical conductivity are calculated to explain the optical nature of these compounds.