  Structure, optical and electronic properties of predicted stables Perovskites
ABX3 are calculated using DFT approach. The modified Becke-Johnson potential is
also used to investigate electrical and optical properties. The density of
states and electronic band structure calculations reveal that the predicted
stable halides Perovskites ABX3 have a direct as well as indirect band gap,
with dielectric function, optical reflectivity, absorption coefficient, optical
conductivity, extinction coefficient, refractive index are calculated in
different ranges of energy. The maximum value of static dielectric function is
observed for KNiI3 and RbIrBr3 are 3.5 and 3 respectively. The highest
absorption peak among the all is observed at 26eV for SrLiF3, while refractive
index of that SrLiF3 gives peak at 24eV then refractive index decreases below
the unity as energy increases up to 27.5eV. The maximum peaks of optical
conductivity of predicted stables halides Perovskites are observed in visible
to ultraviolet range (1.7eV to 30eV). The maximum peaks of optical conductivity
are observed for SrLiF3 at 24eV. For the first time, all of the properties
evaluated for predicted stable halides ABX3Perovskites are reported, because no
theoretical work is reported yet on most of the physical properties.
