A computational investigation of structural, electronic, optical and thermoelectric properties of MgTiSb2X2 (X = Pd, Pt) DHH alloy

First-principles study of the structural, magnetic, thermodynamic, and mechanical properties of Fe2CoGa Heusler alloy

Harnessing the Potential of 2D Ti3C2 MXene: A First-Principles Study on Structural, Electronic, Optical, and Mechanical Properties

In this study, we employ first-principles density functional theory (DFT) calculations using the CASTEP framework to investigate the structural, electronic, mechanical, and optical properties of the two-dimensional (2D) Ti3C2 MXene material. The optimized structure reveals a hexagonal P63/mmc (194) symmetry, confirming...

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

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, 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...

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