Ph.D Defence of Mr. Haseen Ullah Jan, Department of Physics is scheduled as below: 

Name of the Scholar: Haseen Ullah Jan

Defence Date: 01-12-2025

Time: 10:00 a.m.

Venue: Department of Physics

ABSTRACT

Perovskites are a class of materials with a vast combination of multiple elements. As a consequence, they represent numerous functionalities such as ferromagnetic, ferroelectric, pyroelectric, and piezoelectric, with adverse applications in photovoltaic cells, superconductivity, LEDs, topological insulators, and colossal magneto-resistance.

Generally, complex oxides ABMnO₃ (A = La, B = Ca, Sr, Ba) have been extensively studied in recent years due to their intriguing structural, electronic, and optical properties, making them promising materials for various energy-related applications. This thesis presents a comprehensive computational analysis of these complex oxides using density functional theory (DFT), aiming to provide a fundamental understanding of their properties and potential applications.

Employing advanced DFT-based methods, we systematically investigate the structural, electronic, and optical properties of ABMnO₃ (A = La, B = Ca, Sr, Ba), focusing on the effects of A-site and B-site cations on the electronic band structure, density of states, and optical absorption spectra. Our calculations reveal intricate relationships between the crystal structure, electronic configuration, and optical behavior, highlighting the pivotal role of A-site and B-site cations in modulating these properties.

Our findings demonstrate significant variations in the optical properties of these materials, suggesting potential applications in optoelectronics and photovoltaics. The calculated electronic band structures and density of states provide valuable insights into the electronic transport properties, while the optical absorption spectra shed light on the potential applications of these materials in photovoltaic devices.

This study contributes to the fundamental understanding of complex oxides, enabling the design of novel materials with tailored properties for energy-related applications. The computational framework developed in this thesis can be extended to investigate other complex oxides, providing a powerful tool for materials discovery and optimization.