Abstract
The recently developed improved Tran and Blaha modified Becke-Johnson exchange potential (TB-mBJ) approach within the framework of DFT is used to calculate band gaps and optical properties of cubic perovskites ABO3 (A = Ca, Sr, Ba and B = Ti, Zr, Hf). The bonding nature and electronegativity difference between B-cation and O atoms are considerably influencing the electronic band gaps of these compounds. Improved TB-mBJ treats the electronic density appropriately between them, producing accurate band gaps. The optical response shows wide range of light absorption, from visible to ultraviolet, in these compounds expecting their possible applications in various optoelectronic devices.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
