First‐principles quantum analysis of promising double perovskites Z2SiF6 (Z = K, Li, Na, Rb) as prospective light harvesting materials: Optoelectronic, structural …

K Fatima, Z Abbas, F Butt, K Butt… - … Journal of Quantum …, 2023 - Wiley Online Library
For energy‐efficient and high‐power illumination systems, phosphor materials have
attracted huge research attention over the recent decades. Herein, applying the first …

First-Principles Calculations to Investigate Structural, Electronic, Optical and Magnetic Properties of Pyrochlore Oxides Eu2Tm2O7 (Tm = Hf, Sn, Zr) for Energy …

Z Abbas, A Naz, S Hussain, S Muhammad, H Algarni… - Inorganics, 2023 - mdpi.com
Three newly designed pyrochlore oxides, Eu2Tm2O7 (Tm= Hf, Sn, Zr), are analyzed for their
magnetic, optical and electronic properties using ab-initio calculations within the context of …

First principles quantum analysis of structural, electronic, optical and thermoelectric properties of XCu2GeQ4 (X = Ba, Sr and Q = S, Se) for energy applications

M Abubakr, Z Abbas, A Naz, HMW Khalil… - Optical and Quantum …, 2023 - Springer
Cu-based chalcogenide materials have attracted a great deal of attention due to their
promising optoelectronic properties. The density functional theory (DFT) framework is used …

A First-Principles Investigation on the Structural, Optoelectronic, and Thermoelectric Properties of Pyrochlore Oxides (La2Tm2O7 (Tm = Hf, Zr)) for Energy …

Z Abbas, S Hussain, S Muhammad… - International Journal of …, 2022 - mdpi.com
A first-principles calculation based on DFT investigations on the structural, optoelectronic,
and thermoelectric characteristics of the newly designed pyrochlore oxides La2Tm2O7 (Tm …

Enlightening the impact of TM doping on structural, electronic and magnetic properties of ceria for ReRAM applications: a GGA+ U study

SH Mirza, S Azam, Z Abbas, S Muhammad - Chemical Papers, 2023 - Springer
Over the last few decades, despite significant advancements in oxide-based ReRAM
(resistive random-access memory) devices, science and technology have faced many …

Metallic boro-carbides of A 2 BC (A= Ti, Zr, Hf and W): a comprehensive theoretical study for thermo-mechanical and optoelectronic applications

R Islam, MM Hossain, MA Ali, MM Uddin, SH Naqib - RSC advances, 2022 - pubs.rsc.org
High-hardness materials with ductile deformation behavior have recently piqued interest
due to their prospective applications, particularly as hard and protective coatings. The crack …

First-principles calculations of structural, electronic, optical and thermoelectric properties of doped binary chalcogenides Sn1-xAxSe (A= Au and Ag) for energy …

Z Abbas, K Fatima, S Hussain, S Al-Qaisi… - Journal of Solid State …, 2023 - Elsevier
The first-principles based DFT calculations were used to investigate the effect of transition
metal (TM) doping on structural, electronic, optical and thermoelectric properties of Sn 1-x A …

Theoretical Justification of Structural, Magnetoelectronic and Optical Properties in QFeO3 (Q = Bi, P, Sb): A First-Principles Study

A Parveen, Z Abbas, S Hussain, SF Shaikh, M Aslam… - Micromachines, 2023 - mdpi.com
One of the primary objectives of scientific research is to create state-of-the-art multiferroic
(MF) materials that exhibit interconnected properties, such as piezoelectricity …

First-principles quantum analysis of structural, optoelectronic, thermoelectric and thermodynamic properties of niobium-based pyrochlore oxides A2Nb2O7 (A= Ba, Mg …

Z Abbas, MK Rasheed, A Alqahtani, A Parveen… - Inorganic Chemistry …, 2024 - Elsevier
The present study employed first-principles DFT (density functional theory) computations to
investigate the impact of alkaline metal substitutions on the structural, optoelectronic …

Tuning of efficient energy storage and fast switching capability in La2Zr2O7 pyrochlore nanoparticles mediated by Gd-substitution

A Quader, GM Mustafa, SM Ramay, S Riaz… - Journal of Energy …, 2023 - Elsevier
Electrostatic capacitors are widely investigated to fulfill the energy storage demand and their
utilization in microelectronic devices. The efficient energy storage capabilities of pyrochlores …