Unveiling the mechanical, structural, thermoelectric, and optoelectronic potential of K2NaGaBr6 and K2RbTlBr6 double perovskites for sustainable technologies

H Murtaza, Q Ain, J Munir, H Ullah, HM Ghaithan… - Solar Energy, 2024 - Elsevier
Double perovskite halide's remarkable physical qualities and ease of synthesis have drawn
much interest in the past few years. To analyze the structural and thermodynamic stability …

First-principles calculation to investigate structural and opto-electronic properties of transition base halide perovskite oxides for solar cell applications

HA Alsalmah, S Mehmood - Solar Energy, 2024 - Elsevier
Density functional theory (DFT) is used to study the structural, electrionic and optical aspects
of halide perovskite oxides (Ba 2 TMIO 6 (TM= Ag, Au)). The stated results are close to the …

Identifying candidate hosts for quantum defects via data mining

AM Ferrenti, NP de Leon, JD Thompson… - npj Computational …, 2020 - nature.com
Atom-like defects in solid-state hosts are promising candidates for the development of
quantum information systems, but despite their importance, the host substrate/defect …

New anti-ferromagnetic tri-transition quaternary perovskites for magnetic cloaking and spintronic applications

S Mehmood, Z Ali - Materials Chemistry and Physics, 2022 - Elsevier
Magnetism in new tri-transition A-site ordered quaternary perovskites ACu 3 V 4 O 12 (A=
Mn and Cu) are studied using generalized gradient approximation with Hubbard potential …

Spin-orbit coupling effect on the optoelectronic and thermoelectric properties of the perovskites A3SnO (A= Ca, Sr and Ba)

S Naz, Z Ali, S Mehmood, I Khan, I Ahmad - Materials Science in …, 2021 - Elsevier
Abstract Effect of spin orbit coupling (SOC) on the physical properties of perovskites A 3 SnO
(A= Ca, Sr and Ba) have been studied in the domain of density functional theory (DFT). It is …

Optoelectronic, magnetic and thermoelectric properties of copper substituted calcium manganate quaternary perovskites

S Shadab, Z Ali, S Mehmood, YT Alharbi… - Optical and Quantum …, 2023 - Springer
Cu substituted calcium manganate quaternary perovskites Ca (Mn3− xCux) Mn4O12 (x= 0,
1.5 and 3) are investigated using GGA+ U and GGA+ mBJ potentials in the frame work of …

Structure, electronic and magneto-elastic properties of rare earth nitrides Ln3NIn (Ln= Nd, Pm, Sm, Eu, Gd, Tb) anti-perovskites

FF Alharbi, S Mehmood, Z Ali, SR Khan, M Khan… - Physica B: Condensed …, 2024 - Elsevier
Electronic structure and magneto-elastic characteristics of lanthanide nitrides Ln 3 NIn (Ln=
Nd-Tb) are explored by DFT. The structural reported data are reliable with the experimental …

[HTML][HTML] Mechanically stable magnetic metallic materials for biomedical applications

S Mehmood, Z Ali, SR Khan, S Aman, AY Elnaggar… - Materials, 2022 - mdpi.com
The structural, electrical, and magneto-elastic properties of lanthanide base nitride (Ln= Dy-
Lu) anti-perovskites were investigated using density functional theory (DFT). The reported …

Magnetic transitions in exotic perovskites stabilized by chemical and physical pressure

Y Ma, MS Molokeev, C Zhu, S Zhao, Y Han… - Journal of Materials …, 2020 - pubs.rsc.org
Exotic perovskites significantly enrich materials for multiferroic and magnetoelectric
applications. However, their design and synthesis is a challenge due to the mostly required …

Electronic structure and magnetic properties of the quaternary perovskites LnMn3V4O12 (Ln = La, Nd and Gd)

S Gul, Z Ali, S Mehmood, I Ahmad - Philosophical Magazine, 2020 - Taylor & Francis
Structural, electronic and magnetic properties of the quaternary perovskites LnMn3V4O12
(Ln= La, Nd and Gd) are calculated using generalised gradient approximation along with …