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First-principles calculations to investigate the structural and electonic properties of tetragonal CaSiO3 .
* 1 , * 2 , * 3 , * 4 , * 4
1  University of abdelhamid ben badis , Faculty of Exact Sciences and Informatics
2  University of M’sila, Algeria, 28000
3  University of abdelhamid ben Badis, Electrical Engineering Department
4  University of abdelhamid ben Badis, Faculty of Exact Sciences and Informatics
Academic Editor: Santosh Kumar



As an alternative to traditional photovoltaic semiconductors, perovskite materials like ABX3 have recently caught the interest of researchers. These materials' unique physical traits and specific gap value, which have a significant impact on their overall effectiveness and performance, are what essentially led to this shift in attention. Using the ab initio method calculations. The structural and electrical characteristics of CaSiO3, a tetragonal compound, are investigated in this work using first-principles calculations based on the full potential-linearized augmented plane wave technique (FP-LAPW) within the density functional theory (DFT). Our study thoroughly examines electrical properties, such as band structure and density of states (DOS), in order to predict CaSiO3 viability as a potential photovoltaic material. CaSiO3 is a promising candidate for future exploration because preliminary results indicate that it exhibits semiconductor properties.

Keywords: Key- Words: Ab initio, Perovskite, first principal, FP-LAPW, DFT.