A. Srivastava

Exploring the physical properties of Al2O3 under pressure: a study utilizing DFT and equation of state methods

Using first-principles density functional theory (DFT) calculations in conjunction with the Murnaghan and Srivastava–Pandey equations of state (EOS), we comprehensively investigate the effect of pressure on the structural, mechanical, thermal, and optical properties of aluminum oxide (Al2O3). Based on structural optimi...

First-principles investigation of Agₓ(Ge₂₅Sb₁₀Se₆₅)₁₀₀₋ₓ chalcogenide glasses toward infrared photonic and memory applications

Pressure-Driven Lattice Stiffening and Thermodynamic Stability in Hybrid Lead Halide Perovskites: A Unified DFT–EOS–Machine Learning Study

Hybrid organic–inorganic lead halide perovskites are promising materials for optoelectronic and photovoltaic systems, but there is limited evidence of their mechanical and thermodynamic stability under external pressure. The current work is a comparative, systematic investigation of the structures, elasticities, and...