1. Electronic and optical properties of group IIA-IVB cubic perovskite oxides: Improved TB-mBJ study.
- Author
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Ullah, Saif, Iqbal, Tausif, Rehman, Gul, and Ahmad, Iftikhar
- Subjects
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OPTICAL properties , *BAND gaps , *CHEMICAL bonds , *LIGHT absorption , *PEROVSKITE , *ELECTRONIC band structure , *ALKALINE earth metals , *BARIUM zirconate - Abstract
• Electronic and optical properties. • Effects of chemical bond strength and electronegativity difference on electronic properties. • Accuracy of improved TB-mBJ exchange potential. • Improved TB-mBJ approach results compared with experimental. 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 ABO 3 (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. [ABSTRACT FROM AUTHOR]
- Published
- 2020
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