Particle surface engineering at the nano-micro scale interfaces of metal-nonmetal bonded polymeric coatings: experimental and in silico evaluations

Suman Yadav, Sarvesh Kumar Pandey and Shikha Awasthi

Nanoscale, 2025, 17, 1053
DOI: 10.1039/D4NR03431G

The impact of increasing Zr dopant concentration in Ruddlesden Popper perovskite to enhance Resistive Random-Access Memory performance: Using the DFT method

Fayyaz Hussain, Aqsa Arooj, Muhammad Imran, Ammar Mohamed Tighezza, Umbreen Rasheed, R.M.Arif Khalil and Muhammad Fahad Ehsan

Journal of Molecular Graphics and Modelling, 2025, 137, 109000
DOI: 10.1016/j.jmgm.2025.109000

Charge transport mechanisms in layered perovskite ACr2O7 (A = Be, Mg, Ca, Ba) structures: DFT perspectives

Muhammad Sajid, Aqsa Arooj, Ayesha Asma, Sarfraz Ahmad, Muhammad Imran, Fayyaz Hussain, Ammar Mohamed Tighezza, R.M.A. Khalil and Muhammad Shoaib

Journal of Physics and Chemistry of Solids, 2026, 208, 112996
DOI: 10.1016/j.jpcs.2025.112996

Ab-initio study about the structural, optoelectronic, magnetic, and elastic properties of novel combinations of 2D MXenes M3C2 (M= Zr, Mo) for energy harvesting applications

R.M. Arif Khalil, Mushahid Hussain Shah, Muhammad Iqbal Hussain, Nouf H. Alotaibi, Saikh Mohammad, Fayyaz Hussain and Ghulam Meeladi

Physica B: Condensed Matter, 2024, 685, 416016
DOI: 10.1016/j.physb.2024.416016

An insight into structural, electronic and optical characteristics of Mo1-xMxO3 (M = Zr, Y, ZrY) for the formation of conducting filaments in optoelectronic memory devices: A first principles study

Ejaz Ahmad Khera, Umbreen Rasheed, Muhammad Imran, Hafeez Ullah, Fayyaz Hussain, R.M. Arif Khalil, Farhana Kousar and Muhammad Qasim

Optik, 2022, 258, 168913
DOI: 10.1016/j.ijleo.2022.168913

Ab initio prediction of half-metallicity in the NaMnZ2 (Z = S, Se, Te) ternary layered compounds

N. Ghermoul, A. Benmakhlouf, F. Faid, Y. Bourourou, A. Bouhemadou, K. Fakhreddine, S. Maabed, M. Bouchenafa, A. Bentabet and I. Galanakis

Computational Condensed Matter, 2022, 33, e00754
DOI: 10.1016/j.cocom.2022.e00754

Unraveling quantum capacitance of black phosphorene by the doping of non-metals for energy storage applications using DFT method

Sarfraz Ahmad, Muhammad Imran, Fayyaz Hussain, Niaz Ahmad Niaz, Ammar Mohamed Tighezza, R.M.A. Khalil, M. Irfan and Muhammad Fahad Ehsan

Surfaces and Interfaces, 2024, 54, 105187
DOI: 10.1016/j.surfin.2024.105187

Trends in structural, electronic and elastic properties of Ti2AC (A = Al, Zn, Cu, Ni) based on late transition metals substitution

Shun Wang, Yunlong Zhao, Suxuan Du, Xiaomiao Zhao, Shijie Zhang, Renjie Wang, Xinpo Lu, Chunlong Guan and Zhiwei Zhao

Physica B: Condensed Matter, 2023, 662, 414936
DOI: 10.1016/j.physb.2023.414936

The stability analysis and efficiency of the new MAX-phase compounds M3GaC2 (M: Ti or Zr): A first-principles assessment

A.A. Belkacem, H. Rached, M. Caid, Y. Rached, D. Rached, Nada T Mahmoud and N. Benkhettou

Results in Physics, 2022, 38, 105621
DOI: 10.1016/j.rinp.2022.105621

The Structural, Electronic, and Optical Characteristics of Sb2−xMxO3 (M = Cu, Ni, Zn; x = 0.25) for Optoelectronic and Allied Applications: First‐Principles Study

Ejaz Ahmad Khera, Fayyaz Hussain and Rana Muhammad Arif Khalil

Physica Status Solidi (b), 2023, 260
DOI: 10.1002/pssb.202200520

Theoretical occurrence of quantized chemistry of conduction mechanism in layered perovskite for the application of Resistive Random Access Memory devices

Muhammad Sajid, Maria Ishaque, Muhammad Imran, Niaz Ahmad Niaz, Fayyaz Hussain, Umbreen Rasheed, R. M. Arif Khalil, Syed Mansoor Ali, Sardar Sikandar Hayat and Muhammad Shoaib

Int J of Quantum Chemistry, 2024, 124
DOI: 10.1002/qua.27281

Enhancing resistive switching behavior in double perovskites through doping and silver vacancies: A first-principles analysis

Aqsa Arooj, Muhammad Imran, Sarfraz Ahmad, Mansour K. Gatasheh, Fayyaz Hussain, Syed Mansoor Ali, Rana Muhammad Arif Khalil and Muhammad Fahad Ehsan

Journal of Physics and Chemistry of Solids, 2025, 203, 112714
DOI: 10.1016/j.jpcs.2025.112714

A comparative DFT exploration on M- and A-site double transition metal MAX phase, Ti3ZnC2

M.A. Hadi, Istiak Ahmed, M.A. Ali, M.M. Hossain, M.T. Nasir, M.L. Ali, S.H. Naqib and A.K.M.A. Islam

Open Ceramics, 2022, 12, 100308
DOI: 10.1016/j.oceram.2022.100308

Ab-initio study of Nb-based complex materials: A new class of materials for optoelectronic applications

Zeesham Abbas, Kisa Fatima, Syed Hassan Abbas Jaffery, Asif Ali, Hafiz Hamid Raza, Shabbir Muhammad, H. Algarni, Sajjad Hussain and Jongwan Jung

Journal of Computational Science, 2022, 63, 101791
DOI: 10.1016/j.jocs.2022.101791

The exploration of physical properties of 2D MXenes M3N2 (M= Ti, Hf, Zr, Mo) through the first principles approach: The energy harvesting materials

R.M. Arif Khalil, Muhammad Iqbal Hussain, Mushahid Hussain Shah, Tahani I. Al-Muhimeed, Ghazanfar Nazir, Fayyaz Hussain and Umair Mumtaz

Computational Materials Science, 2024, 238, 112947
DOI: 10.1016/j.commatsci.2024.112947

Theoretical insight of confinement of filament in SrMoO3 electrode by compositional control for memory devices

Umbreen Rasheed and Fayyaz Hussain

Computational Materials Science, 2023, 228, 112348
DOI: 10.1016/j.commatsci.2023.112348

DFT investigations of MAX phase-like M8P6C (M = V, Ti, Hf, Zr) carbides for high temperature applications

Hassan A.H. Alzahrani and Md. Akhtaruzzaman

Diamond and Related Materials, 2025, 157, 112502
DOI: 10.1016/j.diamond.2025.112502

Ultraviolet active novel chalcogenides AScSe2 (A= K, Cs): The structural, optoelectronic, mechanical, vibrational, and thermodynamical properties for energy harvesting applications

R.M. Arif Khalil, Muhammad Iqbal Hussain, Ayesha Asma, Fayyaz Hussain, Rabail Fatima, Ammar Mohamed Tighezza, Mohamed Ouladsmane and Jamal Abdul Nasir

Materials Science in Semiconductor Processing, 2024, 182, 108735
DOI: 10.1016/j.mssp.2024.108735

A first principles study of the surface electronic properties of Mo2C

Hua Xu, Weifu Cen, Zean Tian, Quan Zheng, Tinghong Gao, Yongchao Liang and Quan Xie

Solid State Communications, 2022, 353, 114867
DOI: 10.1016/j.ssc.2022.114867

Quantum capacitance engineering in homo and hetero bilayer structure of blue phosphorene electrode for supercapacitor applications: Using ab-initio calculation

Sarfraz Ahmad, Muhammad Imran, Niaz Ahmad Niaz, Fayyaz Hussain, Umbreen Rasheed, Ammar Mohamed Tighezza, R.M.A. Khalil and M. Irfan

Journal of Energy Storage, 2024, 99, 113206
DOI: 10.1016/j.est.2024.113206