Effect of heteroatoms on structural, electronic and spectroscopic properties of polyfuran, polythiophene and polypyrrole: A hybrid DFT approach A Hassan, M Ismail, AH Reshak, Z Zada, AA Khan, M Arif, K Siraj, S Zada, ... Journal of Molecular Structure 1274, 134484, 2023 | 29 | 2023 |
Structure stability, half metallic ferromagnetism, magneto-electronic and thermoelectric properties of new zintl XCr2Bi2 (X= Ca, Sr) compounds for spintronic and renewable … Z Zada, H Ullah, R Zada, S Zada, A Laref, S Azam, AA Khan, M Irfan Physica B: Condensed Matter 607, 412866, 2021 | 25 | 2021 |
Structural, Optoelectronic and Thermoelectric Properties of Ternary CaBe2X2 (X = N, P, As, Sb, Bi) Compounds AA Khan, AU Rehman, A Laref, M Yousaf, G Murtaza Zeitschrift für Naturforschung A 73 (10), 965-973, 2018 | 24 | 2018 |
Impact of anion replacement on the optoelectronic and thermoelectric properties of CaMg2X2, X=(N, P, As, Sb, Bi) compounds AA Khan, M Yaseen, A Laref, G Murtaza Physica B: Condensed Matter 541, 24-31, 2018 | 22 | 2018 |
The effect of replacing pnictogen elements on the physical properties SrMg2 (, P, As, Sb, Bi) Zintl compounds G Murtaza, AA Khan, M Yaseen, A Laref, N Ullah, I ur Rahman Chinese Physics B 27 (4), 047102, 2018 | 22 | 2018 |
First-principles calculations of structural, electronic, magnetic, thermoelectric, and thermodynamic properties of BaMn2P2 in the Anti and ferromagnetic phase R Bibi, Z Zada, AA Khan, S Azam, M Irfan, BU Haq, M Ahmad, SA Khan Journal of solid state chemistry 302, 122388, 2021 | 18 | 2021 |
Electronic band profiles, magnetic stability, antiferromagnetic spins ordering and thermodynamics properties of novel antiferromagnet CaCr2Sb2 Z Zada, H Ullah, R Zada, AA Khan, A Mahmood, SM Ramay The European Physical Journal Plus 136, 1-12, 2021 | 17 | 2021 |
Anionic variations for BaMg2X2 (X= N to Bi) compounds by density functional theory G Murtaza, AA Khan, MM AL-Anazy, A Laref, Q Mahmood, Z Zada, ... The European Physical Journal Plus 136 (2), 1-16, 2021 | 16 | 2021 |
DFT prediction of the structural, electronic, thermoelectric and optical properties of ternary pnictides MgBe2X2 (X= N, P, As, Sb, Bi): A novel analysis of beryllium with 2A … AA Khan, R Hasil, A Laref, N Ullah, M Sajjad, A Zeb, G Murtaza Solid State Communications 300, 113667, 2019 | 15 | 2019 |
Investigation of the structural, electrical, optical and magnetic properties of XMg4Mn6O15 (X= K, Rb, and Cs) compounds AA Khan, W Khan, A Khan, A Laref, A Zeb, G Murtaza Materials Research Express 6 (6), 066102, 2019 | 15 | 2019 |
Investigation of electronic structure, magnetic stability, spin coupling, and thermodynamic properties of novel antiferromagnets XMn2Y2 (X= Ca, Sr; Y= P, As) Z Zada, R Zada, AA Khan, M Saqib, MFU Rehman, M Ismail, N Kulhari, ... Journal of Molecular Structure 1268, 133698, 2022 | 13 | 2022 |
Thermoelectric, structural, electronic, magnetic, and thermodynamic properties of CaZn2Ge2 compound AA Khan, AH Reshak, Z Zada, M Saqib, Z Abbas, M Ismail, S Zada, ... The European Physical Journal Plus 137 (3), 351, 2022 | 13 | 2022 |
Cationic variation for LnAl2Si2 (Ln= Y, Sm, Tb, Dy, Yb) compounds by density functional theory Z Zada, AA Khan, AH Reshak, M Ismail, S Zada, G Murtaza, M Saqib, ... Journal of Molecular Structure 1252, 132136, 2022 | 13 | 2022 |
First-principles calculations to investigate variation of cationic-ligand LmAl2Ge2 (Lm = Ca, Y, La and Ce) Z Zada, AA Khan, R Zada, AH Reshak, G Murtaza, M Saqib, MM Ramli, ... Indian Journal of Physics 96 (11), 3151-3159, 2022 | 12 | 2022 |
Electronic structure, magnetic, and thermoelectric properties of BaMn2As2 compound: A first-principles study AA Khan, M Saqib, Z Zada, F Chahed, M Ismail, M Ishaq, Q Khan, ... Physica Scripta 97 (6), 065810, 2022 | 11 | 2022 |
Different physical properties of bi‐alkali pnictogen compounds using density functional theory Z Khan, G Murtaza, AA Khan, A Laref, NA Kattan, M Haneef International Journal of Energy Research, 2020 | 11 | 2020 |
Effects of anion-ligands replacement on the structural, electronic and magnetic properties of ThCo2X2 (X= Si, Ge) AA Khan, Z Zada, AH Reshak, J Akbar, M Saqib, MA Naeem, M Ismail, ... Chinese Journal of Physics 77, 956-964, 2022 | 10 | 2022 |
First‐principles calculations of structural, electronic, optical, and thermoelectric properties of ternary d‐metal sulfides Sc2CdS4 and Y2CdS4 compounds AA Khan, AH Reshak, Z Noor, G Murtaza, MM Al‐Anazy, H Althib, ... International Journal of Energy Research 45 (9), 13657-13667, 2021 | 10 | 2021 |
Advances in tuning band gap of graphene by potential doping using DFT: a review. I Rahim, S Azam, B Gul, AA Khan, N Yousaf, Z Zada, M Saqib, F Subhan, ... Digest Journal of Nanomaterials & Biostructures (DJNB) 16 (3), 2021 | 7 | 2021 |
Insight into the electronic structure, magnetic, and thermoelectric properties of transition metal pnictides KCr2L2 (K= Ca, Sr; L= P, As): As substitute source for renewing energy Z Zada, AA Khan, AH Reshak, S Zada, M Ismail, M Fazal-ur-Rehman, ... Physica B: Condensed Matter 649, 414470, 2023 | 5 | 2023 |