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A DFT study of structural and electronic properties of Pervoskite solids

Author:

Madan Lal and Shikha Kapila

Subject Area:

Physical Sciences and Engineering

Abstract:

We have applied a potential approximation known as modified Becke-Johnson (mBJ) based on density functional theory (DFT) method to calculate structural and electronic properties of BaPaO3 and BaUO3 compounds is presented. The Types of chemical bonding is examined with the help of variations in electron density difference distribution that is induced due to changes of second cation. Results reveal (Γ-Γ) direct band gap semiconducting nature.

PDF file:

21676.pdf

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