Exploring rare-earth compound ErMn2Si2 for thermoelectric and photoelectrochemical applications using density functional theory

J Khan, Y Iqbal, F Rehman, J Alam, M Rahim… - Journal of Magnetism …, 2024 - Elsevier
The physical and magnetic properties of the ErMn 2 Si 2 compound are investigated with
PDE and RPBE functions using the generalized gradient approximations (GGA) approach …

Insight into the electronic structure, magnetic, and thermoelectric properties of transition metal pnictides KCr2L2 (K= Ca, Sr; L= P, As): As substitute source for …

Z Zada, AA Khan, AH Reshak, S Zada, M Ismail… - Physica B: Condensed …, 2023 - Elsevier
In this study, we have investigated the electronic structure, magnetic and thermoelectric
properties of the antiferromagnetic (A-AFM) phase for ternary KCr 2 L 2 (K= Ca, Sr; L= P, As) …

Structural, Thermoelectric, Electronic, and Magnetic Properties of Pristine Intermetallic Rare-Earth-Based XMn2Si2 (X= Dy, Er) Compounds

Z Zada, J Khan, AA Khan, AH Reshak… - ECS Journal of Solid …, 2023 - iopscience.iop.org
Detailed Structural, thermoelectric, electronic and magnetic properties of the ternary rare-
Earth based XMn 2 Si 2 (X= Dy, Er) Compounds, are investigated using the full-potential …

Effect of Eu2+ and Tb2+ do** on structural, photoluminescence, thermodynamic and thermoelectric properties of celestine (SrSO4) phosphors

AA Khan, Z Abbas, Z Zada, R Zada… - Materials Chemistry and …, 2023 - Elsevier
In this study, the density functional theory (DFT) based WIEN2K simulation code is used to
calculate the ground state properties of [SrSO 4]: Eu 2+ and [SrSO 4]: Tb 2+ compounds with …

[HTML][HTML] GGA and GGA + U Study of ThMn2Si2 and ThMn2Ge2 Compounds in a Body-Centered Tetragonal Ferromagnetic Phase

AA Khan, Z Zada, AH Reshak, M Ishaq, S Zada… - Molecules, 2022 - mdpi.com
Our study used the full-potential linearized augmented plane waves (FP-LAPW) method to
conduct a first-principles evaluation of the structural, electronic, and magnetic properties of …

Photovoltaic potential of doped MgTiO3 (F, Br, I): prediction of optoelectronic and catalytic within ab initio approach

A Bouzaid, Y Ziat, H Belkhanchi - Journal of Physics and Chemistry of …, 2025 - Elsevier
This study investigates the structural, electronic, optical, and photocatalytic properties of the
perovskite MgTiO 3, for pure and doped with halogens F, Br, and I at x= 8.33% and 16 …

First-principles calculations to investigate electronic, magnetic, and optical properties at (110) and (111) surfaces of Ni adsorption on CdO

Q Rafiq, SS Hayat, S Azam - Molecular Physics, 2024 - Taylor & Francis
In this study, we utilised the GGA+ U method via the WIEN2k software to investigate the
structural, magnetic, and optoelectronic responses of two distinct surfaces,(111) and (110) …

[PDF][PDF] Concentration effect on the vibrational and electronic properties of MgXZn7-XO7 wurtzoids nanostructure via DFT

AK Sameer, MN Jasim… - Digest Journal of …, 2023 - pdfs.semanticscholar.org
II-VI broadband semiconductor materials expand major applications in optoelectronics and
electronics, especially devices that emit visible light in the short wavelength range. This is …