First principles studies on optoelectronics and transport properties of KSrY (Y= Sb, Bi) for renewable energy application

D Behera, S Al-Qaisi, M Manzoor, R Sharma… - Materials Science and …, 2023 - Elsevier
Currently, producing equipment and goods of all kinds that are economical, energy-efficient,
and ecologically friendly is the main objective. In this study, an attempt has been made to …

Structural, elastic, thermodynamic, electronic and magnetic characteristics of FeNbScZ (Z= al, Ga, Ge, Si) heusler alloys: A DFT study

KM Katubi, M Zafar, SF Tufail, M Shakil… - Physica B: Condensed …, 2023 - Elsevier
Physical characteristics of Fe based quaternary Heusler alloys (QHAs) FeNbScZ (Z= Al, Ga,
Ge, Si) are explored using full potential linearized augmented plane wave (FP-LAPW) …

Control of spin on structural stability, mechanical, magneto-optoelectronic and thermodynamic properties of RbTaX (X= P and As) materials: Emerging candidates for …

H Arquam, JA Abraham, A Srivastava, KL Meena… - Solid State …, 2024 - Elsevier
In the present work, the density functional theory has been utilised in inspecting the ground
state-structural, electronic, magnetic, optical, elastic and thermodynamic properties of new …

A new candidate for optoelectronic device applications: CoTiX (X: P, As, Sb) half-heusler compounds

İK Durukan, YO Ciftci, H Tekin - Physica B: Condensed Matter, 2024 - Elsevier
Some theoretical calculations of CoTiX (X: P, As, Sb) Half-Heusler (HH) compounds in
MgAgAs-type structure have been analyzed using density functional theory (DFT). These …

A comprehensive DFT study on the physical properties of XCrAl (X= Fe, Co, Ni, Cu) half-Heusler alloys for applications in high-temperature technology

M Islam, MAR Sheikh - Physica B: Condensed Matter, 2023 - Elsevier
In the present work, structural, electronic, magnetic, elastic, mechanical, thermal and optical
properties of XCrAl (X= Fe, Co, Ni, Cu) Half-Heusler (H–H) alloys were explored. First …

DFT-based computational investigations of the structural, electronic, elastic, and magnetic properties of ternary Half-Heusler TiVX (X= Ge, Si, Pb, Sn) compounds

M Husain, N Rahman, N Sfina, T Zaman… - Chinese Journal of …, 2024 - Elsevier
Herein, the full-potential linearized augmented plane wave (FP-LAPW) scheme within the
density functional theory (DFT) interface within the simulation code of WIEN2K is employed …

Tantalum half-Heusler alloys RbTaSi and RbTaGe: potential candidates for desirable thermoelectric and spintronic applications

NA Ganie, SA Mir, DC Gupta - RSC advances, 2023 - pubs.rsc.org
Heusler alloys have drawn the interest of researchers due to their possible technical
significances and multifunctional use. Herein, a thorough theoretical analysis using “density …

Tuning of band gap and enhancing electronic properties of CsSnBr3 under high pressure for optoelectronic applications

BO Alsobhi, A Almeshal - Computational Condensed Matter, 2024 - Elsevier
Recently, inorganometallic halide perovskite semiconductors have emerged as promising
candidate for novel industrial demands like optoelectronic devices and photovoltaic (PV) …

Exploring the physical attributes of NaCaX (X= As, Sb) semiconductors by first principles calculations

A Raza, Z Ahmad, A Hassan, A Kalsoom… - … Physical Journal Plus, 2024 - epjplus.epj.org
Half-Heusler compounds have attracted much interest as adaptable materials for various
real-world uses, such as photoconductive devices, thermoelectric, spintronics and catalysis …

Interface-driven microwave absorption enhancement in Mn-optimized Co2FeAl1-xMnx Heusler alloys

Z Zhang, Y Zhang, Y Gao, R Jia, J Ge, S Cao… - Colloids and Surfaces A …, 2025 - Elsevier
To address the urgent need for efficient and stable electromagnetic wave absorbing
materials for electromagnetic interference (EMI) protection, we synthesized C o 2 FeA l 1− x …