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

First Principle Study of Electronic Structure, Magnetic and Linear Properties of FeCoSi  Half Heulser Alloy

This research provides an in-depth first principle analysis of the electronic, magnetic, and linear optical characteristics of the CoFeSi half-Heusler alloy. Utilizing Density Functional Theory (DFT) within the Quantum ESPRESSO environment and applying the PBE-GGA exchange-correlation functional, the study examines the...

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

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...

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

Half‐Metallic Ferromagnetism and Multifunctional Physical Properties of Sc2MnIn: A First‐Principles Study

A systematic analysis of the crystal structure along with the magnetic, mechanical, electronic, thermodynamic, and optical properties of Sc2MnIn was obtained from first‐principles methods within DFT as integrated into the WIEN2k code. Magnetic calculations confirm that the FM state corresponds to the stable configurati...

A first-principles investigation of the intrinsic electronic properties and strain engineering in two-dimensional few-layer noble metals.

In this work, first-principles calculations based on density functional theory (DFT) and ab initio molecular dynamics (AIMD) are performed to systematically examine the structural stability, electronic properties, and strain responses of two-dimensional Au, Ag, and Cu few-layers. The calculated binding energies, phonon...