First-principles calculations to investigate electronic, optical, and thermoelectric properties of Na2GeX3 (X= S, Se, Te) for energy applications

Z Abbas, K Fatima, I Gorczyca, SHA Jaffery, A Ali… - Materials Science in …, 2023 - Elsevier
The optoelectronic, structural, and transport properties of the ternary chalcogenides Na 2
GeX 3 (X= S, Se Te) are investigated by the full-potential linearized augmented plane wave …

First principles study of structural, electronic and magnetic properties of ZrFeTiAl, ZrFeTiSi, ZrFeTiGe and ZrNiTiAl

S Berri, M Ibrir, D Maouche, M Attallah - Journal of magnetism and magnetic …, 2014 - Elsevier
The electronic and magnetic properties of the ZrFeTiAl, ZrFeTiSi, ZrFeTiGe and ZrNiTiAl
quaternary Heusler compounds have been investigated using first-principles calculations …

First-principles investigations of metal chalcogenides Tl2Hg3X4 (X= S, Se, Te) for advanced optoelectronic and thermoelectric applications

W Khan, HU Din, S Azam, R Neffati - Journal of Solid State Chemistry, 2022 - Elsevier
The crystalline metal chalcogenides materials have got great attraction due to their narrow
bandgap materials for renewable energy applications. In the present work, we have broadly …

Computational study of the structural, optoelectronic and thermoelectric properties of scandium-based ternary chalcogenides XScSe2 (X = Li, Rb) for applications in …

R Fatima, RMA Khalil, MI Hussain… - Journal of Computational …, 2024 - Springer
In the current study, the first principle technique that depends exclusively on density
functional theory is used to explore the structural, optoelectronic and thermoelectric …

Emergence of half metallicity in Cr-doped GaP dilute magnetic semiconductor compound within solubility limit

HS Saini, M Singh, AH Reshak, MK Kashyap - Journal of alloys and …, 2012 - Elsevier
The electronic and magnetic properties of Ga1− xCrxP dilute magnetic semiconductor
(DMS) compound for dopant concentration, x= 0.25, 0.125, 0.06 and 0.03 have been …

High temperature thermoelectric properties and energy transfer devices of Ca3Co4− xAgxO9 and Ca1− ySmyMnO3

L Han, Y Jiang, S Li, H Su, X Lan, K Qin, T Han… - Journal of Alloys and …, 2011 - Elsevier
The high temperature oxide thermoelectric materials of p-type Ca3Co4− xAgxO9 (denoted
as p-Co349/Agx) and n-type Ca1− ySmyMnO3 (denoted as n-Mn113/Smy) were prepared …

The density functional study of electronic structure, electronic charge density, linear and nonlinear optical properties of single crystal alpha-LiAlTe2

AH Reshak, W Khan - Journal of alloys and compounds, 2014 - Elsevier
Self-consistent calculations is performed using the full potential linear augmented plane
wave (FP-LAPW) technique based on density functional theory (DFT) to investigate the …

Effects of compressed strain on thermoelectric properties of Cu3SbSe4

M Irfan, Z Abbas, SA Khan, M Sohail, M Rani… - Journal of Alloys and …, 2018 - Elsevier
Abstract Recently Cu 3 SbSe 4 have attracted enhanced an interest due to abundant
potential for extensive thermoelectric applications. To get a complete prediction of its …

Synthesis, structure and properties of nickel-iron-tungsten alloy electrodeposits-Part II: Effect of microstructure on hardness, electrical and magnetic properties

N Ćirović, P Spasojević, L Ribić-Zelenović… - Science of …, 2016 - doiserbia.nb.rs
Nanostructured nickel-iron-tungsten alloys were produced by electrodeposition from an
ammoniacal citrate bath. The tungsten content of the alloy ranged from 0.8 wt.% to 11 wt …

A systematic first-principles investigation of the structural, electronic, optical, thermodynamic and transport properties of lead-free pyrochlore oxides Q2Sb2O7 (Q= Be …

Z Abbas, K Fatima, SH Mirza, HH Raza… - Journal of Physics and …, 2024 - Elsevier
A systematic study has been performed on structural, optical and thermophysical properties
of newly designed pyrochlore oxides Q 2 Sb 2 O 7 (Q= Be, Ca, Sr) employing FP-LAPW …