Publications

MIC Publications

2026

1. Ab initio Study of CoAsX (X= Ti, Zr, Hf) Compounds With Promising Properties for Optoelectronic Applications
   A Imran, K Choubani, N Saeed, H Fatima, MA Almeshaal, F Fatima, …. physica status solidi (b) 263 (3), e202500503, 2026.


2. Ab-Initio Insights into Structural, Optoelectronic, and Mechanical Properties of YTlX2 (X= S, Se, Te)
   A Naz, MS Alshaikh, F Andleeb, H Iqbal, S Knani, MN Rasul. Computational Condensed Matter, e01368, 2026.


3. First-principles investigation of the physical properties of XRhSe2 (X = K, Rb, Cs) delafossites
   H Iqbal, N Kousar, F Andleeb, S Knani, F Fatima, MN Rasul. European Physical Journal Plus 141 (5), 608, 2026.


4. Multifunctional spinel ZnB2O4 (B= Cr, Mn, Fe) oxides for energy harvesting applications: A first-principles study
   I Idress, MZ Nawaz, S Ilyas, MN Rasul, A Hussain, MA Rafiq. Journal of Physics and Chemistry of Solids, 114038, 2026.


5. Tunable Electronic and Optical Properties of LiN1−xPxMg Half-Heusler Phases for Advanced Optoelectronic Applications
   I Qasim, B Basha, F Andleeb, TM Althagafi, MS Al-Buriahi, M Mehmood, …. International Journal of Quantum Chemistry 126 (18), e70281, 2026.


6. First-principles insights into LiXYSn (X= La, Lu; Y= Ni, Pd) compounds: promising narrow band gap semiconductors
   M Kanwal, N Kousar, F Andleeb, S Malik, S Knani, F Fatima, MN Rasul. Journal of Computational Electronics 25 (3), 125, 2026.


7. Evaluation of the physical attributes of LiScNiX (X= Ge, Sn) compounds: A comparative PBE-GGA vs. TB-mBJ study
   N Fatima, L Akhlaq, N Sadia, M Mazhar, F Andleeb, S Malik, MN Rasul. Bulletin of Materials Science 49 (3), 169, 2026.

 

2025

1. First-principles calculations to investigate structural, electronic, optical, and elastic properties of RbBaX (X= P, As, Sb, Bi) alloys for optoelectronic applications
   A Jamil, H Dawood, R Aslam, R Ghodhbani, M Hussien, U Yaqoob, …. Journal of Physics and Chemistry of Solids 207, 112954, 2025.


2. Investigation of structural, electronic, phonon, optical and mechanical properties of CoBiX (X= Ti, Zr) direct bandgap semiconductors
   A Khalil, M Qasim, H Ilyas, F Andleeb, U Yaqoob, MA Rafiq, MN Rasul. Materials Science in Semiconductor Processing 188, 109238, 2025.


3. Multifunctional potential of NiGeX (X= Ti, Zr, Hf) compounds: a first-principles investigation of structural, vibrational, and optoelectronic properties
   A Sabir, MA Almeshaal, F Andleeb, K Choubani, M Hussien, M Mehmood, …. Materials Chemistry and Physics, 131783, 2025.


4. Unveiling the robustness of half-metallicity under strain effects of CoVYZ (Z= Si, Ge, Sn) alloys
   F Fatima, A Atiq, QT Ain, F Andleeb, A Hussain, MA Rafiq, MN Rasul. Journal of Magnetism and Magnetic Materials 626, 173068, 2025.


5. Comprehensive and comparative density functional theory based study of LiZnZ (Z= Sb, Bi) compounds via GGA, WC and mBJ schemes
   F Fatima, A Kalsoom, QT Ain, I Fareed, MB Ammar, M Mehmood, …. Indian Journal of Physics 99 (12), 4513-4531, 2025.


6. Understanding the properties of novel ternary LiXN2 (X= V, Nb) nitrides for energy harvesting applications: A first-principles study
   G Murtaza, A Javed, M Haseeb, AW Aslam, MN Rasul, A Hussain. Materials Science in Semiconductor Processing 190, 109366, 2025.


7. First-Principles Calculations of LiYX (X= C, Si, Ge) Ternary Half-Heusler Alloys: A Suitable Candidates for High-Temperature Thermoelectric Applications
   G Yasin, M Haseeb, RA Shah, MA Rafiq, MN Rasul, A Hussain. Journal of Nanoscope (JN) 6 (2), 127-145, 2025.


8. Exploring the Physical Properties of LiBeX (X= Sb, Bi) Compounds via Ab Initio Approach
   M Mazhar, F Andleeb, I Imran, A Manzoor, S Altaf, MA Rafiq, MN Rasul. physica status solidi (b) 262 (2), 2400392, 2025.


9. Investigation of the Physical Attributes of Sr2GeCrO6, Sr2MgMoO6, Ba2MgMoO6, Ba2ZnMoO6, and Ba2HgWO6 Double Perovskite Oxides
   M Mehmood, A Atiq, QT Ain, F Andleeb, A Manzoor, I Imran, MN Rasul. Energy Technology 13 (4), 2401477, 2025.


10. Structural and electronic effects of M- and X-site substitution in M4Ag2BiX9 (M= Cs, Rb; X= Br, I) layered Zintl halides
    M Mehmood, N Kousar, F Andleeb, M Hussien, S Knani, MN Rasul. Journal of Molecular Graphics and Modelling, 109197, 2025.


11. First-Principles Study on the Structural, Mechanical, Electronic Structure, Thermal, and Thermophysical Properties of XS (X= Ge, Sn, Pb) Monochalcogenides
    MA Rafiq, T Batool, A Hussain, M Haseeb, MN Rasul, A Javed. Journal of Electronic Materials 54 (9), 7109-7125, 2025.


12. Cd-Zn-Ni ferrites/GNP nanocomposite electrode for high-performance supercapacitors
    MM Ilyas, A Manzoor, A Shahzad, MA Khan, MN Rasul. Ceramics International 51 (13), 18140-18153, 2025.


13. Mn-Pr doped BFO/GNPs nanocomposite as an efficient electrode material
    R Hassan, A Shahzad, MA Khan, AM Afzal, MN Rasul, F ur Raheem, …. Ceramics International, 2025.


14. First-principles investigations of GeO, SnO, and PbO binary oxides: Structural, mechanical, thermophysical, and electronic insights
    S Ilyas, Z Ullah, MN Rasul, A Hussain, MA Rafiq. Computational and Theoretical Chemistry 1251, 115309, 2025.


15. A comprehensive Ab-Initio study of ternary XCo2S4 (X= Mg, Zn) chalcogenides
    U Yaqoob, A Atiq, QT Ain, A Kalsoom, MN Rasul. Materials Science in Semiconductor Processing 189, 109261, 2025.


 

2024

1. Exploring the physical attributes of NaCaX (X = As, Sb) semiconductors by first principles calculations
   A Raza, Z Ahmad, A Hassan, A Kalsoom, F Fatima, R Abumousa, …. European Physical Journal Plus 139 (7), 564, 2024.


2. First-principles investigation of physical properties of transition metal-based ternary TM5Si3C (TM= Nb, Mo, Ta, W) silicides of Nowotny phase
   AW Aslam, MN Rasul, A Hussain, MA Rafiq, MS Akbar, J ur Rehman, …. Journal of Physics and Chemistry of Solids 187, 111873, 2024.


3. First-principles study of structural, electronic, mechanical, optical, thermodynamic and thermoelectric properties of ternary ZnSnN2 and ZnMoN2 nitrides
   G Murtaza, M Haseeb, A Javed, MA Rafiq, MN Rasul, A Hussain. Materials Science in Semiconductor Processing 176, 108354, 2024.


4. Structural, phononic, opto-electronic and elasto-mechanical properties of LiXBe (X= N, P) half Heusler compounds
   MN Rasul, T Hu, M Mehmood, F Andleeb, MS Akbar, A Manzoor, …. Materials Science in Semiconductor Processing 172, 108024, 2024.


5. First-principles calculations to investigate Structural, mechanical, electronic, magnetic and thermoelectric properties of MRh2O4 (M= Mg, Mn, Cd) spinel oxides
   MS Akbar, A Hussain, A Javed, MA Rafiq, MN Rasul. Journal of Magnetism and Magnetic Materials 589, 171605, 2024.


6. Synthesis, microstructure, and electromagnetic behavior of graphene nanoplatelets/CZCF ferrite nanocomposites
   MM Ilyas, A Manzoor, MA Khan, A Shahzad, AM Afzal, MN Rasul, …. Synthetic Metals 307, 117664, 2024.


7. First-principles calculations on electronic, mechanical and optical properties of ScMC2 (M= Ti, V, Cr, and Mn) ternary carbides
   RA Shah, MA Rafiq, M Haseeb, MN Rasul, SM Khan, A Hussain. Physica B: Condensed Matter 685, 415967, 2024.


8. First-principles calculations of ScMC2 (M= Fe, Co, Ni, Cu) ternary carbides: A suitable candidate for shielding purpose
   RA Shah, MA Rafiq, MS Akbar, M Haseeb, MN Rasul, A Hussain. Materials Today Communications 39, 109300, 2024.


9. Detailed DFT based exploration on spin-gapless features of IrCoNbX (X= Al, Ga, In) alloys
   S Ahmad, WH Nasir, MB Ashraf, A Kalsoom, F Fatima, A Manzoor, …. Journal of Magnetism and Magnetic Materials 610, 172502, 2024.


 

2023

1. Investigation of structural, electronic, elastic, magnetic and thermodynamic properties of antiperovskites XCrH3 (X= Cd, Ta, W, Re, Os, Ir, Pt, Au, Hg, Ce, Pr, Nd, Pm, Sm, Eu, Tb)
   M Mehmood, MN Rasul, A Hussain, MA Rafiq, F Iqbal, A Manzoor, …. Physica B: Condensed Matter 649, 414442, 2023.


2. First principles calculations of the properties of Sr3In2As4 and Eu3In2As4 Zintl phases
   MN Rasul, M Mehmood, T Hu, A Hussain, MA Rafiq, F Iqbal. Journal of Materials Science 58 (43), 16753-16770, 2023.


3. First-principles calculations to investigate the structural, electronic, magnetic and thermoelectric properties of ARh2O4 (A= Co, Ni, Cu, Zn) oxides
   MS Akbar, MA Rafiq, A Javed, MN Rasul, MA Khan, A Hussain. Journal of Magnetism and Magnetic Materials 572, 170604, 2023.


4. Ab initio study of electronic structure, bonding and optical properties of ternary A2B2In (A= Ca, Eu and B= Pd, Pt) indides
   T Tariq, M Haseeb, T Hu, MN Rasul, AW Aslam, MA Rafiq, J ur Rehman, …. Materials Today Communications 37, 107134, 2023.


 

2022

1. Dielectric, XPS, and ferromagnetic relaxation studies of Ho-substituted polycrystalline magnetic oxide materials
   A Manzoor, MA Khan, AM Afzal, MI Arshad, A Shahzad, S Akbar, M Kashif, …. Ceramics International 48 (21), 32266-32272, 2022.


2. DFT based comparative study of physical properties of Y3AlC3, YAl3C3 and Y3AlC carbides
   K Javaid, A Hussain, M Nadeem, M Haseeb, A Rafiq, MAA Khan, …, 2022.


3. Structural, electronic, elastic, mechanical, magnetic and thermophysical insights of XCNi3 (X= Sc, Ti, V, Cr, Mn, Fe, Co and Cu) novel anti-perovskites
   MN Rasul, M Mehmood, A Hussain, MA Rafiq, A Manzoor, F Iqbal, …. Materials Science in Semiconductor Processing 144, 106617, 2022.


4. Investigation of the Physical Properties of XCRh3 (X= Ti, V, Cr, Mn, Fe, Ni, Cu, Zn, Zr, Nb, Mo, Tc, Ru, Pd, Ag) Inverse Perovskites from First Principles
   MN Rasul, M Mehmood, A Hussain, MA Rafiq, F Iqbal, MA Khan, …. Journal of Electronic Materials 51 (10), 5880-5896, 2022.


 

2021

1. Investigation of structural, spectral, and dielectric properties of Cd-Substituted NiCoPr nano ferrites
   A Manzoor, M Abubakar, AM Afzal, MI Arshad, MN Rasul. Journal of Materials and Physical Sciences 2 (1), 12-21, 2021.


2. Structural, electronic, bonding and optical properties of LiBaPO4: A comparative study of monoclinic and trigonal phases
   M Mehmood, MN Rasul, A Hussain, MA Rafiq, MN Khan, F Iqbal. Physica Scripta 96 (4), 045809, 2021.


3. Structural stability, electronic structure, mechanical and optical properties of MAX phase ternary Mo2Ga2C, Mo2GaC and Mo3GaC2 carbides
   M Nadeem, M Haseeb, A Hussain, A Javed, MA Rafiq, M Ramzan, …. Journal of Materials Research and Technology 14, 521-532, 2021.


4. Structural, electronic, magnetic and optical properties of AB2O4 (A= Ge, Co and B= Ga, Co) spinel oxides
   MA Rafiq, A Javed, MN Rasul, M Nadeem, F Iqbal, A Hussain. Materials Chemistry and Physics 257, 123794, 2021.


5. Ab-initio investigation of structural, electronic, magnetic and thermodynamic properties of ErX (X= N, P, As and Sb) compounds
   MN Rasul, M Mehmood, A Hussain, A Manzoor, MA Khan, F Iqbal. Computational Condensed Matter 27, e00540, 2021.


 

2020

1. Understanding the structural, electronic, magnetic and optical properties of spinel MFe2O4 (M= Mn, Co, Ni) ferrites
   MA Rafiq, A Javed, MN Rasul, MA Khan, A Hussain. Ceramics International 46 (4), 4976-4983, 2020.


2. Novel 1:1 stoichiometric rare-earth HoX (X= Pd, Ag and Cd) intermetallic compounds: DFT-based study
   MN Rasul, M Shahid, A Manzoor, MA Khan, MA Rafique, S Mehmood, …. Bulletin of Materials Science 43 (1), 113, 2020.


3. First-principles structural, electronic, optical and bonding properties of scandium-based ternary indide system Sc5T2In4 (T = Ni, Pd, Pt)
   S Shafiq, A Hussain, MN Rasul, SS Hayat, F Iqbal, MA Rafiq. Bulletin of Materials Science 43 (1), 284, 2020.


 

2019

1. Structural stability, mechanical, electronic and magnetic behaviour of quaternary ScNiCrX (X= Al, Ga) Heusler alloys under pressure
   MN Rasul, A Javed, MA Khan, A Hussain. Materials Chemistry and Physics 222, 321-332, 2019.


2. Study of the structural, mechanical, electronic and magnetic properties of quaternary YFeCrX (X= Al, Ga, In, Si, Ge, Sn, P, As, Sb) Heusler alloys
   MN Rasul, A Javed, MA Khan, A Hussain. Journal of Magnetism and Magnetic Materials 476, 398-411, 2019.


 

2018

1. DFT based structural, electronic and optical properties of B1−xInxP (x= 0.0, 0.25, 0.5, 0.75, 1.0) compounds: PBE-GGA vs. mBJ-approaches
   MN Rasul, A Anam, MA Sattar, A Manzoor, A Hussain. Chinese Journal of Physics 56 (6), 2659-2672, 2018.


2. Electronic structure, bonding behavior and optical properties of (HfC)mAl4C3 (m= 1, 2, 3) carbides
   S Mehmood, A Javed, MN Rasul, MA Khan, A Hussain. Journal of Alloys and Compounds 741, 76-84, 2018.


3. Ab initio electronic structure, bonding and optical properties of two relatively new ceramics Hf2Al3C4 and Hf3Al3C5: a comparative study
   S Mehmood, MN Rasul, MA Rafiq, RA Shah, MA Khan, F Iqbal, A Hussain. Chinese Journal of Physics 56 (1), 30-39, 2018.


 

2017

1. Study of the structural, electronic and magnetic properties of ScFeCrT (T= Si, Ge) Heusler alloys by first principles approach
   MN Rasool, A Hussain, A Javed, MA Khan. Journal of Magnetism and Magnetic Materials 426, 421-428, 2017.


 

2016

1. Structure, electronic, mechanical and optical properties of ternary YAl3C3 carbide
   A Hussain, A Javed, S Mehmood, MN Rasool, MA Khan, F Iqbal. Journal of Solid State Chemistry 237, 336-342, 2016.


2. Electronic structure, mechanical, and optical properties of CaO•Al2O3 system: a first principles approach
   A Hussain, S Mehmood, MN Rasool, S Aryal, P Rulis, WY Ching. Indian Journal of Physics 90 (8), 917-929, 2016.


3. Electronic structure, mechanical and optical properties of TiAl3 (L12 & D022) via first-principles calculations
   A Hussain, S Mehmood, N Rasool, N Li, CC Dharmawardhana. Chinese Journal of Physics 54 (3), 319-328, 2016.


4. Investigation of dielectric and optical properties of structurally modified bismuth ferrite nanomaterials
   A Manzoor, AM Afzal, N Amin, MI Arshad, M Usman, MN Rasool, MF Khan. Ceramics International 42 (9), 11447-11452, 2016.


5. Half-metallic ferromagnetism in new half-Heusler compounds: an ab initio study of CrTiX (X= Si, Ge, Sn, Pb)
   MA Sattar, M Rashid, MN Rasool, A Mahmood, MR Hashmi, SA Ahmad, …. Journal of Superconductivity and Novel Magnetism 29 (4), 931-938, 2016.


6. Spin-polarized calculations of structural, electronic and magnetic properties of Half Heusler alloys FeVX (X= Si, Ge, Sn) using Ab-initio method
   MA Sattar, M Rashid, MR Hashmi, MN Rasool, A Mahmood, SA Ahmad. Materials Science in Semiconductor Processing 51, 48-54, 2016.


7. Structural stability, electronic and magnetic behaviour of spin-polarized YCoVZ (Z= Si, Ge) and YCoTiZ (Z= Si, Ge) Heusler alloys
   MN Rasool, A Hussain, A Javed, MA Khan, F Iqbal. Materials Chemistry and Physics 183, 524-533, 2016.


 

2015

1. Investigation of structural, electronic and magnetic properties of 1:1:1:1 stoichiometric quaternary Heusler alloys YCoCrZ (Z= Si, Ge, Ga, Al): An ab-initio study
   MN Rasool, S Mehmood, MA Sattar, MA Khan, A Hussain. Journal of Magnetism and Magnetic Materials 395, 97-108, 2015.


 

2014

1. OLCAO based Electronic Structure Calculations and Optical Properties of Ni3Ga Intermetallic Alloy System
   A Hussain, MN Rasool, S Mehmood, M Shakil. Chinese Journal of Physics 52 (6), 1770-1784, 2014.

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