Publications by authors named "Saima Naz Khan"
Article Synopsis
- - The study focuses on sodium-based halide perovskites, specifically NaXCl (X = Be & Mg), using first-principles methods and density functional theory (DFT) to explore their structural, mechanical, electronic, and optical properties.
- - Using the WIEN2K code and the FP-LAPW approach, the researchers confirm the structural stability and mechanical properties of the compounds, with both showing anisotropic, ductile characteristics and a phonon stability indicated by real frequencies.
- - The electronic properties reveal indirect band gaps of 4.15 eV for NaBeCl and 4.16 eV for NaMgCl, and optical characteristics are analyzed, suggesting these materials could enhance the development
