DFT-based analysis of the structural, electronic, optical, mechanical and thermodynamic characteristics of Rb 2 YAuX 6 (X = Br, Cl) double perovskites for energy conversion applications

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

Structural, Electronic, Elastic, and Thermoelectric Properties of Eco‐Friendly A 2 ZrNiO 6 (A = Sr, Ba) Doubled Perovskites via Ab‐Initio Approach

In the present investigation, Sr 2 ZrNiO 6 and Ba 2 ZrNiO 6 were examined using full‐potential augmented plane wave (FP‐APW) method based on density functional theory, with particular emphasis on their structural, electronic, mechanical, and thermoelectric characteristics. The equilibrium structural paramet...

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...

A DFT Investigation of Li3FSe Anti‐Perovskites: Structural, Electronic, Optical, and Elastic Properties for Electrolyte in Lithium‐Ion Batteries Applications

Density functional theory (DFT) calculations within the GGA‐PBE approximation were performed to investigate the structural, electronic, optical, and elastic properties of the anti‐perovskite Li3FSe for solid‐state electrolyte applications. The optimized structure is thermodynamically stable, with a formation energy of...

Study of Structural, Electronic, Optical, Mechanical, Thermal, and Thermoelectric Properties of MPSi3 [M = Al, Ga, In] Semiconductors by DFT Method

In this study, a new semiconducting material, InPSi3, has been explored using density functional theory (DFT) calculations, along with an investigation of the unexplored properties of the newly predicted AlPSi3 and GaPSi3 semiconductors. The negative formation energy, elastic constants, and positive phonon modes certif...

Comprehensive DFT investigation of K2AgIrX6 (X = Cl, Br, I) double perovskites: from structural stability to predictive telecommunication applications