Indium incorporation effects on AlAs: insights into stability, mechanical, optical and thermoelectric performance from ab initio calculations

Structural, Electronic, Optical, Photovoltaic, and Thermoelectric Properties of MgCu 2 F 8 by Ab initio Calculations

The growing demand for materials with tailorable electronic and optical properties has spurred interest in fluoride compounds due to their large band gaps, high transparency, and chemical stability. Here, the electronic, optical, photovoltaic, and thermoelectric properties of the MgCu 2 F 8 compound are studied u...

Ab Initio investigation of the structural, mechanical, electronic, optical, and thermoelectric properties of novel A2NaAsBr6 (A = Rb, Cs) halide double perovskites for optoelectronic and thermoelectric applications

Pressure-Induced Electronic, Structural and Optical Properties of Ru-LiNbO3 Perovskite: A DFT+U Study

Owing to its remarkable features, lithium niobate (LiNbO3) has been deployed in wide range of applications. In this study, the structural, electronic, and optical properties of the pristine LiNbO3 and Ru substituted B-site of LiNbO3 were investigated by employing density functional theory approach (DFT) within CASTEP c...

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...

Pressure-driven electronic, optical absorption, and topological phase transitions in CdI2 for sustainable optoelectronic and energy applications

Computational investigation of a perovskite LaBiO3 for photovoltaic, thermoelectric, and optoelectronic applications

Using density functional theory (DFT) with the ONCVVPSP pseudopotential and PBE functional, this study investigates the structural, electronic, elastic, optical, and thermoelectric properties of the trigonal LaBiO3 perovskite oxide (space group R3c). Ground-state parameters lattice constant, volume, bulk modulus, and i...