| Investigations of structural, electronic and optical properties of TM-GaO3 (TM= Sc, Ti, Ag) perovskite oxides for optoelectronic applications: a first principles study MI Hussain, RMA Khalil, F Hussain, M Imran, AM Rana, S Kim Materials Research Express 7 (1), 015906, 2020 | 52 | 2020 |
| Investigations of structural, electronic and optical properties of YInO3 (Y= Rb, Cs, Fr) perovskite oxides using mBJ approximation for optoelectronic applications: a first … MI Hussain, RMA Khalil, F Hussain, M Imran, AM Rana, S Kim Materials Science in Semiconductor Processing 113, 105064, 2020 | 46 | 2020 |
| First-principles investigations of the structural, optoelectronic, magnetic and thermodynamic properties of hydride perovskites XCuH3 (X= Co, Ni, Zn) for hydrogen storage … S Hayat, RMA Khalil, MI Hussain, AM Rana, F Hussain Optik 228, 166187, 2021 | 45 | 2021 |
| DFT based first principles study of novel combinations of perovskite‐type hydrides XGaH3 (X= Rb, Cs, Fr) for hydrogen storage applications RM Khalil, S Hayat, MI Hussain, AM Rana, F Hussain AIP Advances 11 (2), 2021 | 41 | 2021 |
| The investigation of optoelectronic, magnetic and dynamical properties of Ce and Ti doped 2D blue phosphorene: a dispersion corrected DFT study RMA Khalil, F Hussain, MI Hussain, A Parveen, M Imran, G Murtaza, ... Journal of Alloys and Compounds 827, 154255, 2020 | 35 | 2020 |
| A DFT study of perovskite type halides KBeBr3, RbBeBr3, and CsBeBr3 in triclinic phase for advanced optoelectronic devices S Hayat, RMA Khalil, MI Hussain, AM Rana, F Hussain Solid State Communications 344, 114674, 2022 | 34 | 2022 |
| Computational exploration of structural, electronic, and optical properties of novel combinations of inorganic ruddlesden–popper layered perovskites Bi2XO4 (X= Be, Mg) using … MI Hussain, RMA Khalil, F Hussain Energy Technology 9 (5), 2001026, 2021 | 29 | 2021 |
| DFT‐based insight into the magnetic and thermoelectric characteristics of XTaO3 (X = Rb, Fr) ternary perovskite oxides for optoelectronic applications MI Hussain, RMA Khalil, F Hussain, AM Rana International Journal of Energy Research 45 (2), 2753-2765, 2021 | 26 | 2021 |
| Probing the structural, electronic, mechanical strength and optical properties of tantalum-based oxide perovskites ATaO3 (A= Rb, Fr) for optoelectronic applications: First … MI Hussain, RMA Khalil, F Hussain, AM Rana, G Murtaza, M Imran Optik 219, 165027, 2020 | 25 | 2020 |
| Ab-initio study of the structural, optoelectronic, magnetic, hydrogen storage properties and mechanical behavior of novel combinations of hydride perovskites LiXH 3 (X= Cr, Fe … S Hayat, RM Arif Khalil, MI Hussain, AM Rana, F Hussain Journal of Computational Electronics 20, 2284-2299, 2021 | 23 | 2021 |
| Ab-initio prediction of the mechanical, magnetic and thermoelectric behaviour of perovskite oxides XGaO3 (X= Sc, Ti, Ag) using LDA+ U functional: for optoelectronic devices MI Hussain, RMA Khalil, F Hussain, AM Rana, M Imran Journal of Molecular Graphics and Modelling 99, 107621, 2020 | 22 | 2020 |
| ab initio study of oxygen vacancy effects on structural, electronic and thermoelectric behavior of AZr1-xMxO3 (A= Ba, Ca, Sr; M= Al, Cu, x= 0.25) for application of memory devices EA Khera, H Ullah, M Imran, NA Niaz, F Hussain, RMA Khalil, U Resheed, ... Journal of Molecular Graphics and Modelling 103, 107825, 2021 | 21 | 2021 |
| Density functional theory studies of the structural, optoelectronic, bond stiffness and lattice dynamical properties of double perovskite oxides M2YVO6 (M= Mg, Sr): Promising … MI Hussain, RMA Khalil Materials Science in Semiconductor Processing 152, 107050, 2022 | 20 | 2022 |
| First-Principles Simulation of Structural, Electronic and Optical Properties of Cerium Trisulfide (Ce2S3) Compound RM Arif Khalil, MI Hussain, M Imran, F Hussain, N Saeed, G Murtaza, ... Journal of Electronic Materials 50, 1637-1643, 2021 | 15 | 2021 |
| Ab initio prediction of the structural, electronic and optical behavior of novel combinations of ternary perovskite oxides ATiO3 (A = Rb, Cs, Fr) using the Hubbard … MI Hussain, RMA Khalil, F Hussain, AM Rana Journal of Computational Electronics 19, 1380-1388, 2020 | 15 | 2020 |
| DFT-based study of the structural, optoelectronic, mechanical and magnetic properties of Ti 3 AC 2 (A= P, As, Cd) for coating applications RMA Khalil, MI Hussain, N Luqman, F Hussain, AM Rana, MS Akhtar, ... RSC advances 12 (7), 4395-4407, 2022 | 14 | 2022 |
| The prediction of structural, electronic, optical and vibrational behavior of ThS2 for nuclear fuel applications: a DFT study RM Arif Khalil, MI Hussain, N Saeed, AM Rana, F Hussain Optical and Quantum Electronics 53, 1-15, 2021 | 14 | 2021 |
| The structural, electronic and dynamical investigations of NdMn2O5 and La2CoMnO6 for optoelectronic applications: a first principles study MI Hussain, RMA Khalil, S Boota, F Hussain, M Imran, G Murtaza, ... Optik 204, 164165, 2020 | 14 | 2020 |
| Ab-initio calculations of the structural, electronic and optical response of KXCl3 (X= be, Ca and Sr) for optoelectronic applications A Zia, G Murtaza, K Ismail, RMA Khalil, MI Hussain Computational Condensed Matter 33, e00737, 2022 | 13 | 2022 |
| First principles study of the structural, half-metallic ferromagnetism, magnetic, and transport properties of KXO2 (X= Pr, Nd, and Pm) hexagonal oxides B Tariq, G Murtaza, H Ali, S Razzaq, RMA Khalil, MI Hussain, K Ismail, ... Solid State Communications 370, 115229, 2023 | 12 | 2023 |
