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

Strain induced phase transitions, superior optoelectronics, and photocatalytic potential of Ba2GdNbO6: promising material for solar hydrogen production

Strain engineering provides an effective route for tuning the multifunctional features of materials, thereby enhancing their potential for spintronic and energy-conversion applications. In this work, we investigate the effects of hydrostatic ([111]) strain on the structural, mechanical, magnetic, electronic, photocatal...

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...

First-Principles Investigations of Structural, Electronic, Optical, and Thermoelectric Properties of PrAlO3

Comprehensive Ab Initio analysis of TiFe2Sn Heusler compound: structural, magnetic, electronic, optical, thermoelectric, and thermal properties

Pressure-dependent structural, electronic, optical, and mechanical properties of cubic PbTiO₃ perovskite: A DFT–GGA study

In this study, the structural, electronic, optical, and mechanical properties of cubic PbTiO₃ perovskite were systematically investigated using first-principles calculations based on density functional theory (DFT) within the generalized gradient approximation using the PBE functional. The calculations were performed w...

First-principles study on the crystal, elastic, electronic and photoelectric transport properties of three phases of CsPbBr 3

To reveal the regulatory mechanism of crystal structure symmetry on the physicochemical properties of CsPbBr 3 perovskite, the electronic, elastic, and optical properties of its cubic (Pm3m), tetragonal (I4/mcm), and orthorhombic (Pbnm) phases were systematically investigated via first-principles density functional t...