Dr. Fayyaz Hussain, Ph.D., is currently working as Tenured Associate Professor of Physics in the Institute of Physics Bahauddin Zakariya University Multan Pakistan. He has been completed his PhD in Computational Condensed Matter Physics from IUB using different simulation codes (VASP, Wein2k, CASTEP, LAMMPS, Dyn86 etc.) with close collaboration of Physics Department of National University of Singapore (NUS) under the supervision of Professor Dr Y. P. Fung. He also participated in VASP Workshop at University of Vienna, Austria. He has also awarded Postdoc fellowship from Ministry of Education Republic of South Korea to perform research project on RRAM devices at Chungbuk National University South Korea. He has published more than 150 Research articles in well reputed and highly recognized journals and three book chapter published by international publisher. He has also participated in national and international conferences as Invited speaker. He is also acting as editorial members and reviewers of international well reputed journals. He has awarded performance based increment throughout his carrier at BZU, Multan.

• Broad Area: Simulation of Materials using Density Functional Approach.
• Simulation of Resistive Switching Devices Based on High-k and 2D Materials.
• Simulation of Water Splitting Reactions on Various Surfaces.
• Simulation of Photo Catalysis for the Evaluation of Hydrogen.
• Simulation of Energy Storage Devices.
• Simulation of Perovskites for Optoelectronic Applications.

• Fayyaz Hussain, S. Sikandar Hayat and M. Imran. Interaction of small vacancy clusters with (1 1 4) twin boundary in gold. Physica B. Vol. 40, PP.1060-1064, (2011). https://doi.org/10.1016/j.physb.2010.11.001
• M. Imran, Fayyaz Hussain, M. Rashid and S.A. Ahmad. Dynamic Characteristics of Nanoindentation in Ni: A Molecular Dynamics Approach. Chinese Physics B. Vol. 21, PP. 116201-6, (2012). https://doi.org/10.1088/1674-1056/21/11/116201
• M. Imran, Fayyaz Hussain, M. Rashid and S.A. Ahmad. Molecular Dynamics Study of Mechanical Characteristics of Ni / Cu Bilayer using Nano indentation. Chinese Physics B. Vol. 21, PP. 126802-7, (2012). https://doi.org/10.1088/1674-1056/21/12/126802
• Fayyaz Hussain, S. S. Hayat, M. Imran and S. A. Ahmad. Sintering and deposition of nanoparticles on metal surfaces: A molecular dynamics approach. Computational Materials Science. Vol. 65, PP. 264-268, (2012). https://doi.org/10.1016/j.commatsci.2012.07.033
• M. Rashid, Fayyaz Hussain, M. Imran, S.A. Ahmad and N.A Noor. Structural, electronic and optical properties of ZnO1-X Sex alloys using First principle calculation. Chinese Physics B. Vol. 22, PP. 087301, (2013). https://doi.org/10.1088/1674-1056/22/8/087301
• M. Imran, Fayyaz Hussain, M. Rashid, S.A. Ahmad, Y.Q. Cai. Investigate the mechanical behavior of Cu-Zr bulk metallic glasses (BMGs): A Molecular dynamics approach. Chinese Physics B. Vol. 22, PP. 096101-6, (2013). https://doi.org/10.1088/1674-1056/22/9/096101
• M. Rashid, Fayyaz Hussain, M. Imran, G.S. Abo, S.A. Ahmad. Ab initio study of structural, electronic and optical properties of ternary CdO1−xSex alloys using special quasi-random structures. Computational Materials Science. Vol. 23, PP. 017304, (2013). https://doi.org/10.1088/1674-1056/23/1/017304
• Fayyaz Hussain, M. Imran, M. Rashid, F. Kousar and S.A. Ahmad. Effect of twin interface on surface adsorption for thin film formation. Chinese Journal of Physics. Vol. 51, PP. 1-12, (2013). https://doi.org/10.6122/CJP.51.569
• Fayyaz Hussain, SardarSikandar Hayat, Zulfiqar Ali Shah and S. A. Ahmad. Effect of Crystal Defects on the Melting Temperature of Ni and Al. Chinese Journal of Physics. Vol. 51, PP. 356-367, (2013). https://doi.org/10.6122/CJP.51.347
• Fayyaz Hussain, S. S. Hayat, N. Hassan, Z.A. Shah and S. A. Ahmad. Interaction of Point Defects with Twin-boundaries in Au: A Molecular Dynamics Approach. Chinese Physics B. Vol. 22, PP. 096102-9, (2013). https://doi.org/10.1088/1674-1056/22/9/096102
• M. Rashid, J. A. Bhatti, Fayyaz Hussain, M. Imran, K.A. Chaudhary and S.A. Ahmad. A controlled atmosphere tube furnace was designed for thermal CVD. Journal of Physics: Conference Series. Vol. 439, PP. 012020, (2013). https://doi.org/10.1088/1742-6596/439/1/012020
• Fayyaz Hussain, Muhammad Imran, Muhammad Rashid, Hafeez-Ullah, Abdul Shakoor, Ejaz Ahmad, Sheikh Aftab Ahmad. Molecular dynamics simulation of mechanical characteristics of CuZr bulk metallic glasses using uni-axial tensile loading technique. Physica Scripta. Vol.89, PP. 115701, (2014). https://doi.org/10.1088/0031-8949/89/11/115701
• Fayyaz Hussain, M. Imran, Y. Q. Cai, Hafeez-Ullah, Abdul Shakoor, M. Rashid, Ejaz Ahmad and S. A. Ahmad. Electronics properties of two-dimensional ZnO atomically sheet on Cu substrate: A first-principles studyModern. Modern Physics Letter B. Vol. 28, PP. 1450204, (2014). https://doi.org/10.1142/S0217984914502042
• M.Rashid., Fayyaz Hussain, M. Imran, G.S. Abo, S.A. Ahmad, and Y. Ping Feng. First-principles study of structural, electronic and optical properties of Zn1−xMgxO ternary alloys using modified Becke–Johnson potential. Materials Science in Semiconductor Processing. Vol. 18, PP. 114-121, (2014). https://doi.org/10.1016/j.mssp.2013.10.031
• Muhammad Rashid, N. A. Noor, Bushra Sabir, S. Ali, M. Sajjad, Fayyaz Hussain, N. U. Khan, B. Amin, R. Khenata. Ab-initio study of fundamental properties of ternary ZnO1_xSx alloys by using special quasi-random structures. Computational Materials Science. Vol. 91, PP. 285-291, (2014). https://doi.org/10.1016/j.commatsci.2014.04.032
• Muhammad Rashid, Fayyaz Hussain, Muhammad Imran, S.A. Ahmad and N.A. Noor. Ab initio study of structural, electronic and optical properties of ternary CdO 1− x Se x alloys using special quasi-random structures. Chinese Physics B. Vol. 23, PP. 017304, (2014). https://doi.org/10.1088/1674-1056/23/1/017304
• Mahtabullah, Ejaz Ahmed, Fayyaz Hussain, Anwar Manzoor Rana, Rizwan Raza. Electrical conductivity enhancement by boron doping in diamond using first principle calculations. Applied Surface Science. Vol. 22, PP. 096102-9, (2015). https://doi.org/10.1016/j.apsusc.2014.07.157
• Fayyaz Hussain, Y.Q.Cai, M. Khan, Muhammad Imran, Muhammad Rashid, HafeezUllah, Ejaz Ahmad, FarhanaKousar, and S.A. Ahmad. Enhanced ferromagnetic properties of Cu doped two-dimensional GaN monolayer. International Journal of Modern Physics C. Vol. 26, PP. 1550009, (2015). https://doi.org/10.1142/S0129183115500096
• MahtabUllah, Ejaz Ahmed, Fayyaz Hussain, Anwar Manzoor Rana, Rizwan Raza, HafeezUllah. Electronic structure calculations of oxygen-doped diamond using DFT technique. Microelectronic Engineering. Vol. 146, PP. 26–31, (2015). https://doi.org/10.1016/j.mee.2015.02.040
• Hafeez-Ullah, Fayyaz Hussain, E. Ahmed and M. Ikram. A rapid and non-invasive bio-photonic technique to monitor the quality of onions. Optics and Spectroscopy. Vol. 119, PP. 312–316, (2015). https://doi.org/10.1134/S0030400X15080251
• Fayyaz Hussain, HafeezUllah, Muhammad Imran, Muhammad Rashid, Ejaz Ahmad, and Sheikh A. Ahmad. On theoretical study of magnetic behavior of diamond doped with transition metals. Acta Physica Polynica A. Vol. 127, PP. 823-826, (2015). https://doi.org/10.12693/APhysPolA.127.823
• H. Ullah, G. Gilanie, Fayyaz Hussain, E. Ahmad. Autocorrelation optical coherence tomography for glucose quantification in blood. Laser Physics Letters. Vol. 12, PP. 125602, (2015). https://doi.org/10.1088/1612-2011/12/12/125602
• Hafeez-Ullah, Fayyaz Hussain and M. Ikram. Optical coherence tomography for glucose monitoring in blood. Applied Physics B. Vol. 120, PP. 355–366, (2015). https://doi.org/10.1007/s00340-015-6144-7
• M. Rashid, G. S. Abo, S. A. ahmad, M. Imran, M. A. Saeed, Fayyaz Hussain, N. A. Noor. First-principles study of electronic, elastic and optical properties of Zn1-xMgx Te ternary alloys using modified Becke–Johnson potential. Journal of opto-electronics and advanced materials. Vol. 17, PP. 741-749, (2015).
• M. Rashid, S. A. Ahmad, G. S. Abo, M. Imran, Fayyaz Hussain, N. A. Noor, A. Karim. First principle study of structural, electronic and magnetic properties of chromium doped magnesium selenide: An interesting demonstration of half metallic ferromagnetism. Materials Science in Semiconductor Processing. Vol. 33, PP. 110-118, (2015). https://doi.org/10.1016/j.mssp.2015.01.026
• Abdul Shakoor, Fayyaz Hussain, Najmul Hassan, Abdul Majid, Muhammad Tariq Bhatti, Hassan Siddique. A density functional theory study of Raman modes of cadmium hexathiohypodiphosphate (CdPS3). Materials Science-Poland. Vol. 33, PP. 286-291, (2015). https://doi.org/10.1515/msp-2015-0041
• Fayyaz Hussain, Muhammad Imran, Muhammad Rashid, HafeezUllah and Faisal Iqbal. Comparison of electronic and optical properties of GaN monolayer and bulk structure: A first principle study. Surface review and letters. Vol. 33, PP. 1650026, (2016). https://doi.org/10.1142/S0218625X16500268
• Muhammad Imran, Fayyaz Hussain, Muhammad Rashid, Muhammad Ismail, HafeezUllah, YongqingCai, M Arshad Javid, Ejaz Ahmad, and S A Ahmad. Molecular Dynamics Simulation of Nanoscale Surface Diffusion of Heterogeneous Adatoms Clusters. Chinese Physics B. Vol. 25, PP. 076601, (2016). https://doi.org/10.1088/1674-1056/25/7/076601
• H. Ullah, Fayyaz Hussain, E. Ahmed, A. Malk. Quantification of biodegradable analytes in human blood: an in vitro study. Laser in Engineering. Vol. 34, PP. 57-69, (2016).
• M.Ismail, E.Ahmed, A.M.Rana,Fayyaz Hussain, I.Talib, M.Y.Nadeem, D. Panda and N.A.Shah. Improved Endurance and Resistive Switching Stability in Ceria Thin Films Due to Charge Transfer Ability of Al Dopant. ACS Applied Materials & Interfaces. Vol. 08 PP. 6127-6136, (2016). https://doi.org/10.1021/acsami.5b11682
• Abdul Majid, FarzanaAsghar, Usman Ali Rana, Salauhud Din, Masato Yoshiya, Fayyaz Hussain, Iftikhar Ahmad. Role of Nitrogen Vacancies in Cerium doped Aluminum Nitride. Journal of Magnetism and Magnetic Materials. Vol. 08, PP. 6127-6136, (2016). https://doi.org/10.1016/j.jmmm.2016.03.065
• HafeezUllah, Munir Akhtar, Fayyaz Hussain, Muhammad Imran. Effects of Sugar, Salt and Distilled Water on White Blood Cells and Platelet Cells. Journal of Tumor. Vol.04, PP. 354-358, (2016).
• M. AtifSattar , Muhammad Rashid, M. Nasir Rasool, Asif Mahmood, M. Raza Hashmi, S. A. Ahmad, Muhammad Imran, Fayyaz Hussain. Half-Metallic Ferromagnetism in New Half-Heusler Compounds: an Ab Initio Study of CrTiX (X = Si, Ge, Sn, Pb). Journal of Superconductivity and Novel Magnetism. Vol. 29, PP. 931-938, (2016). https://doi.org/10.1007/s10948-016-3369-6
• M. Arshad Javid, M Rafi, Ihsan Ali, FayyazHussain,Muhammad Imran and Ali Nasir. Synthesis and Study of structural properties of Sn Doped ZnONanoparticlesMaterials. Materials Science-Poland. Vol. 34, PP. 741-746, (2016). https://doi.org/10.1515/msp-2016-0109
• M. AtifSattar , Muhammad Rashid, M. Nasir Rasool, Asif Mahmood, M. Raza Hashmi, S. A. Ahmad, Muhammad Imran, FayyazHussain. Theoretical investigations of half-metallic ferromagnetism in new Half HeuslerYCrSb and YMnSb alloys usingfirst-principle calculations. Chinese Physics B. Vol. 25, PP. 107402, (2016). https://doi.org/10.1088/1674-1056/25/10/107402
• NawatSuvansinpan, Fayyaz Hussain, Gang Zhang, Cheng Hsin Chiu, Yongqingcai and Yong-wei Zhang. Substitutionally doped phosphorene: electronic properties and gas sensing. Nanotechnology. Vol. 27, PP.065708, (2016). https://doi.org/10.1088/0957-4484/27/6/065708
• Muhammad Imran, Hafeez-Ullah,Munir Akhtar, Muhammad Aslam Sial, Ejaz Ahmed, Durr-e-Sabeeh, Mukhtar Ahmad, and Fayyaz Hussain. Qualitative monitoring of glucose, salt and distilled water in whole blood: an in vitro study. Pakistan Journal of Pharmaceutical Science. Vol. 29, No. 4, PP.1237-42, (2016).
• M Ullah, AM Rana, E Ahmad, R Raza, Fayyaz Hussain, A Hussain, M Iqbal. Phenomenological effets of tantalum incorporation into diamond films: Experimental and first principle studies. Applied Surface Science. Vol. 380, PP. 83-90, (2016). https://doi.org/10.1016/j.apsusc.2016.02.079
• Muhammad Imran, Fayyaz Hussain, Hafeez-Ullah ,Muhammad Rashid, and Sheikh A. Ahmad. Molecular dynamics study of surface anisotropy in Ag60 Cu40alloyat nanoscale. International Journal of Thermophysics. Vol. 38, PP. 46, (2017). https://doi.org/10.1016/j.apsusc.2016.02.079
• Anwar Manzoor Rana, Tahira Akbar, Muhammad Ismail, Ejaz Ahmad, Fayyaz Hussain, IjazTalib, Muhammad Imran, Khalid Mehmood, Khalid Iqbal and M. Younus Nadeem. Endurance and Cycle-to-cycle Uniformity Improvement in Tri-Layered CeO2/Ti/CeO2 Resistive Switching Devices by Changing Top Electrode Material. Scientific Report Nature. Vol. 7, PP. 39539, (2017). https://doi.org/10.1038/srep39539
• Mehreen Firdos, Fayyaz Hussain, Muhammad Imran, Muhammad Ismail, A.M. Rana, M. Arshad Javid, Abdul Majid, R.M. Arif Khalil, HafeezUllah. Ab initio study of ceria films for resistive switching memory applications. Materials Research Express. Vol. 4, PP. 106301, (2017). https://doi.org/10.1088/2053-1591/aa896e
• Abdul Majid, MianAzmat, Naeem Ahmad, Fayyaz Hussain, Ghulam Nabi. A DFT study of electronic interactions in Ti:AlN: GGA and GGA+U approaches. Journal of Magnetism and Magnetic Materials. Vol. 432, PP. 351-355, (2017). https://doi.org/10.1016/j.jmmm.2017.02.014
• Muhammad Imran, Fayyaz Hussain, Saba Altaf, Abdul Rehman, M. Arshad Javid, Muhammad Ismail, Muhammad Rashid, R.M. Arif Khalil, Abdul Sattar, S.A. Ahmad. Dynamic characterization of Cu–Zr binary bulk metallic glasses: A molecular dynamics study. Canadian Journal of Physics. Vol. 95, PP. 1189-1193, (2017). https://doi.org/10.1139/cjp-2016-0926
• M. Ismail, A.M. Rana, S.U. Nisa, Fayyaz Hussain, M. Imran, K. Mahmood, I. Talib, E. Ahmed, D.H. Bao. Effect of annealing treatment on the uniformity of CeO2/TiO2 bilayer resistive switching memory devices. Current Applied Physics. Vol.17, PP. 1303-1309, (2017). https://doi.org/10.1016/j.cap.2017.06.012
• Rana M. Arif Khalil, Fayyaz Hussain, Anwar Manzoor Rana, Muhammad Imran. Thermodynamics and vibrational study of hydrogenated carbon nanotubes: A DFT study. Physica B. Vol. 530, PP. 307–311, (2018). https://doi.org/10.1016/j.physb.2017.11.084
• M.AtifSattar, M.Rashid,FayyazHussain,Muhammad Imran, M.R. Hashmi, A.Laref, S.A.Ahmad. Physical properties of half-HeuslerYMnZ (Z = Si, Ge, Sn) compounds via ab-initio study. Solid State Communications. Vol. 278, PP. 10-19, (2018). https://doi.org/10.1016/j.ssc.2018.04.015
• Fayyaz Hussain, Muhammad Imran, Nimra Fatima, Anwar Manzoor Rana, R. M. Arif Khalil, Arshad Javid,Muhammad Ismail. Induced Magnetic Properties of BN Nanotubes by the Adsorption of First-row Adatoms An ab initio Study. Journal of Magnetics. Vol. 23, PP. 18-26, (2018). https://doi.org/10.4283/JMAG.2018.23.1.018
• Muhammad Ismail, ShaziaJabeen, TahiraAkber, IjazTalib, Fayyaz Hussain, Anwar, Manzoor Rana, Muhammad Hussain, Khalid Mehmood, Ejaz Ahmed, DinghuaBao. Elimination of endurance degradation by oxygen annealing in bilayer ZnO/CeO2-x thin films for nonvolatile resistive memory. Current Applied Physics. Vol.18, PP. 924-932, (2018). https://doi.org/10.1016/j.cap.2018.05.001
• FayyazHussain,MuhammadImran,AnwarManzoorRana, R.M.ArifKhalil, Ejaz Ahmad Khera, Saira Kiran, M. Arshad Javid, M. AtifSattar, Muhammad Ismail. An insight into the dopant selection for CeO2-based resistive-switching memory system: a DFT and experimental study. Applied Nanoscience. Vol. 8, PP. 839–851, (2018). https://doi.org/10.1007/s13204-018-0751-7
• M. Arshad Javid, Zafar Ullah Khan, ZahidMehmood, AzeemNabi, Fayyaz Hussain, M. Imran, Muhammad Nadeem and NaeemAnjum. Structural, electronic and optical properties of LiNbO 3 using GGA-PBE and TB-mBJfunctionals: A DFT study. International Journal of Modern Physics B. Vol. 32, PP. 1850168, (2018). https://doi.org/10.1142/S0217979218501680
• Muhammad Ismail, RehmatUllah, Riaz Hussain, IjazTalib, Anwar Manzoor Rana, Muhammad Hussain, Khalid Mahmood, Fayyaz Hussain, Ejaz Ahmed, Dinghua Bao. Influence of argon and oxygen pressure ratio on bipolar resistive switching characteristics of ­CeO2−x thin films deposited at room temperature. Applied Physics A. Vol. 124, PP. 89, (2018). https://doi.org/10.1007/s00339-017-1512-2
• Rana M. Arif Khalil, Fayyaz Hussain, Anwar Manzoor Rana, Muhammad Imran. Thermodynamics and vibrational study of hydrogenated carbon nanotubes:A DFT study. Physica B. Vol. 530, PP. 307–311, (2018). https://doi.org/10.1016/j.physb.2017.11.084
• MairaSadaqat, LaraibNisar, Noor-Ul-Ain Babar, Fayyaz Hussain, Muhammad Naeem Ashiq, Afzal Shah, Muhammad Fahad Ehsan, Muhammad Najam-Ul-Haq and Khurram SaleemJoya. Zinc-telluride nanospheres as an efficient water oxidation electrocatalyst displaying a low over potential for oxygen evolution. Journal of Materials Chemistry A. Vol. 7, PP. 26410-26420, (2019). https://doi.org/10.1039/C9TA07171G
• Muhammad Ismail, Mehr Khalid Rahmani, Sobia Ali Khan, Junheok Choi, Fayyaz Hussain, ZahidaBatool, Anwar Manzoor Rana, Jinju Lee , Hyojong Cho, Sungjun Kim. Effects of Gibbs free energy difference and oxygen vacancies distribution in a bilayer ZnO/ZrO 2 structure for applications to bipolar resistive switching. Applied Surface Science. Vol. 498, PP. 143833, (2019). https://doi.org/10.1016/j.apsusc.2019.143833
• Fayyaz Hussain, Muhammad Imran, R.M. Arif Khalil, M. AtifSattar, Niaz Ahmad Niaz,Anwar Manzoor Rana, Muhammad Ismail, Ejaz Ahmad Khera , Umbreen Rasheed,Faqeeha Mumtaz, Tariq Javed, Sungjun Kim. A first-principles study of Cu and Al doping in ZrO2 for RRAM device applications. Vacuum. Vol. 168, PP. 108842, (2019). https://doi.org/10.1016/j.vacuum.2019.108842
• Niaz Ahmad Niaz, Fayyaz Hussain,R .M. Arif Khalil, M. Imran , A. Shakoor, N.R. Khalid, Bushra Choudary, M. Abdullah Khan and Sungjung Kim. Hybrid Nanocomposites of Multi-walled Carbon Nanotubes (MWCNTs) and CuO as Electrode Materials for Energy Storage Devices. Journal of Electronic Materials. Vol. 49, PP. 1096–1103, (2019). https://doi.org/10.1007/s11664-019-07849-5
• M. JavidArshid, Saddique Amir, Mehmood Zahid , Niama Amin, Fayyaz Husain, Muhammad NaeemAnjum, Saeed Ahmad Buzdar, Muhammad Imran. Synthesis, Characterization and Blood Based Toxic Effects of Superparamagnetic Nanoparticles. Materials Science-Medziagotyra. Vol. 25, PP. XX, (2019).
• Fayyaz Hussain , Muhammad Imran, R .M. Arif Khalil, Anwar Manzoor Rana, M. Atif Sattar, Niaz Ahmad Niaz. ab initio study of point defects in 2D graphene layer. Surface Review and Letters. Vol. 26, PP. 1850142, (2019). https://doi.org/10.1142/S0218625X18501421
• Abdul Majid , Naema Rani, Muhammad Faheem Malik , Naeem Ahmad, Najam-al-Hassan, Fayyaz Hussain, Abdul Shakoor.
• A review on transition metal doped silicon carbide. Ceramics International. Vol. 45, PP. 8069-8080, (2019). https://doi.org/10.1016/j.ceramint.2019.01.167
• Muhammad AtifSattar, S. Aftab Ahmad, Fayyaz Hussain, Claudio Cazorla. First-principles prediction of magnetically ordered half-metals above room temperature. Journal of Materiomics. Vol. 5, PP. 404-412, (2019). https://doi.org/10.1016/j.jmat.2019.04.003
• Fayyaz Hussain, Muhammad Imran, R .M. Arif Khalil, Anwar Manzoor Rana, Umbreen Rasheed. A First Principles Study of Graphene/Metal-Oxides as Nano-Composite Electrode Materials for Supercapacitors. Journal of Electronic Materials. Vol. 48, PP. 2343–2349, (2019).
• Muhammad Imran, Fayyaz Hussain, R. M. Arif Khalil, M. AtifSattar ,Hufna Mehboob, M. Arshad Javid , A. M. Rana and S. A. Ahmad. Anisotropic Thermal and Mechanical Characteristics of Graphene: A Molecular Dynamics Study. Journal of Experimental and Theoretical Physics. Vol. 128, PP. 259-267, (2019). https://doi.org/10.1007/s11664-019-07064-2
• R.M. Arif Khalil, Fayyaz Hussain, Muhammad Imran, Umbreen Rasheed, Anwar Manzoor Rana, G. Murtaza. An ab initio study of spectroscopic and thermodynamic characteristics of MgH 2 and TiC system. International Journal of Hydrogen Energy. Vol. 44, PP. 6756-6762, (2019). https://doi.org/10.1016/j.ijhydene.2019.01.198
• Muhammad Imran, Fayyaz Hussain, Rana Muhammad ArifKhalil,Sard Sikandar Hayat, Munir Tariq, Muhammad Atif Sattar, Abdul Rehman, Muhammad Arshad Javid Sheikh Aftab Ahmad. A study of surface diffusion of ternary (Cu‐Ag‐Zr) adatoms clusters for applications in thin film formation. Surface and Interface Analysis. Vol. 51, PP. 489-497, (2019). https://doi.org/10.1016/j.ijhydene.2019.01.198
• Muhammad Arshad Javid, Sajjad Muhammad, Zahid Mehmood, Fayyaz Hussain, Muhammad Imran, Saeed Buzdar, Niama Amin. Synthesis, Electrical and Magnetic Properties of Polymer Coated Magnetic Nano Particles for Application of MEMS/NEMS. Materials Science-Poland. Vol. XX, PP. XX-XX, (2019).
• Hafeez Ullah, Munir Akhtar, Fayyaz Hussain, Ejaz Ahmad, Mukhtar Ahmad, Muhammad Hammad Aziz, Farah Andleeb. Hematological complications under hyper conditions of glucose and distilled water. Pakistan journal of Pharmaceutical Sciences. Vol. 32, PP. 1-6, (2019).
• Rana M. Arif Khalil, Fayyaz Hussain, Muhammad Imran, Anwar Manzoor Rana, G. Murtaza. ab initio study of the exo-hydrogenated single wall carbon nanotubes. Physica B. Vol. 552, PP. 124–129, (2019). https://doi.org/10.1016/j.physb.2018.09.044
• Rana M. Arif Khalil, Fayyaz Hussain, Anwar Manzoor Rana, Muhammad Imran, G. Murtaza. Comparative Study of Polytype 2H-MoS2 and 3R-MoS2 Systems by employing DFT. Physica E: Low-dimensional Systems and Nanostructures. Vol. 106, PP. 338-345, (2019). https://doi.org/10.1016/j.physe.2018.07.003
• Fayyaz Hussain, MuhammadImran, Anwar Manzoor Rana, Muhammad Ismail, R.M. Arif Khalil, M. Atif Sattar, M. Arshad Javid, Abdul Majid, Yong qing Cai. Tailoring magnetic characteristics of phosphorene by the doping of Ce and Ti: A DFT study. Physica E: Low-dimensional Systems and Nanostructures 1386-9477. Vol. 106, PP. 352-356, (2019). https://doi.org/10.1016/j.physe.2018.04.024
• Fayyaz Hussain, Muhammad Imran, R.M. Arif Khalil, Niaz Ahmad Niaz,AnwarManzoor Rana, M. AtifSattar, Muhammad Ismail, Abdul Majid, SungjunKim,Faisal Iqbal, M. Arshad Javid, Sadaf Saeed, Abdul Sattar. An insight of Mg doped ZnO thin films: A comparative experimental and first-principle investigations. Physica E: Low-dimensional Systems and Nanostructures. Vol.115, PP. 113658, (2020). https://doi.org/10.1016/j.physe.2019.113658
• Muhammad Iqbal Hussain, R.M. Arif Khalil, Fayyaz Hussain, Muhammad Imran Anwar Manzoor Rana and Sungjun Kim. Investigations of Structural, Electronic and Optical properties of TM-GaO 3 (TM = Sc, Ti, Ag) Perovskite Oxides for Optoelectronic applications: A First Principles study. Materials Research Express. Vol. 7, PP. 015906, (2020). https://doi.org/10.1088/2053-1591/ab619c
• Muhammad Iqbal Hussain, R.M. Arif Khalil, Saima Boota, FayyazHussain, Muhammad Imran, G. Murtaza, Anwar Manzoor Rana, M.A. Sattar. The structural, electronic and dynamical investigations of NdMn2 O5 and La2 CoMnO6 for optoelectronic applications: A first principles study. Optik - International Journal for Light and Electron Optics. Vol. 204, PP. 164165, (2020). https://doi.org/10.1016/j.ijleo.2019.164165
• Ejaz Ahmad khera, HafeezUllah, Fayyaz Hussain, R.M. Arif Khalil, M.A. Sattar, Anwar Rana, Chandreswar Mahata, Sungjun Kim. Investigation of structural and electronic properties of doped ceria Ce1-xMxO2 (M=Hf, Ti, Ba, Mg, Nb, V x=0.25%) for ReRAM applications: A first principles study. Physica E: Low-dimensional Systems and Nanostructures. Vol.119, PP. 114025, (2020). https://doi.org/10.1016/j.physe.2020.114025
• Muhammad Iqbal Hussain, R.M. Arif Khalil, F ayyazHussain, Muhammad Imran, G. Murtaza, Anwar Manzoor Rana, M.A. Sattar. The investigation of optoelectronic, magnetic and dynamical properties of Ce and Ti doped 2D blue phosphorene: A dispersion corrected DFT study. Journal of Alloys and Compounds. Vol. 827, PP. 154255, (2020). https://doi.org/10.1016/j.jallcom.2020.154255
• Muhammad Iqbal Hussain, R.M. ArifKhalil, Fayyaz Hussain, Muhammad Imran, G. Murtaza, Anwar Manzoor Rana, M.A. Sattar. Investigations of structural, electronic and optical properties of YInO3 (Y = Rb, Cs, Fr) Perovskites oxides using mBJ approximation for optoelectronic applications: A first Principles study. Materials Science in Semiconductor Processing. Accepted (2020).
• Noor-Ul-Ain Babar, M.N. Asghar, Fayyaz, Hussain, Khurram SaleemJoya. Spray-assembled nanoscale cobalt-oxide as highly efficient and durable bifunctionalelectrocatalyst for overall water splitting. Materials Today Energy. Vol. 17, PP. 100434, (2020). https://doi.org/10.1016/j.mtener.2020.100434
• R. M. Arif Khalil, Muhammad Iqbal Hussain, Fayyaz Hussain, Anwar Manzoor Rana, G. Murtaza, Muhammad Shakeel , Hafiz M. Asif Javed. Structural, vibrational, mechanical, and optoelectronic properties of LiBH4 for hydrogen storage and optoelectronic devices: First‐principles study. International Journal of Quantum Chemistry. Vol. 121, PP. 26444, (2020). https://doi.org/10.1002/qua.26444
• Muhammad Iqbal Hussain, R. M. Arif Khalil, Fayyaz Hussain, Anwar Manzoor Rana. DFT based insight into the magnetic and thermoelectric characteristics of XTaO3 (X = Rb, Fr) ternary perovskite oxides for optoelectronic applications. International Journal of Energy Research. Vol. 45, PP. 2753-2765, (2020). https://doi.org/10.1002/er.5968
• Muhammad Iqbal Hussain, R. M. Arif Khalil, Fayyaz Hussain, Anwar Manzoor Rana, G.Murtaza and Muhammad Imran. Probing the Structural, Electronic,Mechanical Strength and Optical Properties of Tantalum based oxide pervovskites ATaO3 (A=Rb,Fr) for Optoelectronic Applications. Optik - International Journal for Light and Electron. Vol. 219, PP.165027, (2020). https://doi.org/10.1016/j.ijleo.2020.165027
• Muhammad Iqbal Hussain, R. M. Arif Khalil, Fayyaz Hussain, Muhammad Imran, Anwar Manzoor Rana. Ab-initio prediction of mechanical, magnetic and thermoelectric behaviour of perovskite oxides using XGaO3 (X = Sc,Ti,Ag) using LDA+U functional :for optoelectronic devices. Journal of Molecular Graphics and Modelling. Vol. 99, PP. 107621, (2020). https://doi.org/10.1016/j.jmgm.2020.107621
• Ejaz Ahmad Kheraa, Hafeez Ullaha, Muhammad Imran, N. A. Niazc, Fayyaz Hussain, R. M. Arif Khalil, Umbreen Rasheed, M. AtifSattar, Fasial Iqbal, Chandreswar Mahta, Anwar Manzoor Rana and Sungjun Kim. Structural, electronic and optical properties of transition metal doped Hf1-xTMxO2 (TM = Co, Ni and Zn) using modified TB-mBJ potential for optoelectronic memristors devices. Optik - International Journal for Light and Electron. Vol. 212, PP. 164677, (2020). https://doi.org/10.1016/j.ijleo.2020.164677
• Muhammad Iqbal Hussain, R. M. Arif Khalil, Fayyaz Hussain, Muhammad Imran, Anwar Manzoor Rana, Sungjum Kim. Investigation of structural, electronic and optical properties of YIno3(Y=Rb,Cs,Fr) perovskite oxides using mBJ approximation for optoelectronic applications: A first principles study. Materials Science in Semiconductor processing. Vol. 113, PP. 105064, (2020). https://doi.org/10.1016/j.mssp.2020.105064
• Muhammad Iqbal Hussain, R. M. Arif Khalil, Saima Boota, Fayyaz Hussain, Muhammad Imran, G. Murtaza, Anwar Manzoor Rana, M.A. Sattar. The structural, electronic and dynamical investigations of NdMn2O5 and La2CoMnO6 for optoelectronic applications: A first principles study. Optik - International Journal for Light and Electron. Vol. 204, PP. 164165, (2020). https://doi.org/10.1016/j.ijleo.2019.164165
• R. M. Arif Khalil, Fayyaz Hussain, Muhammad Iqbal Hussain, AfshanParveen, Muhammad Imran, G.Murtaza, M.A. Sattar, Anwar Manzoor Rana, Sungjun Kim. The Investigation of The investigation of optoelectronic, magnetic and dynamical properties of Ce and Ti doped 2D blue phosphorene: A dispersion corrected DFT study. Journal of Alloys and Compounds. Vol. 827, PP. 154255, (2020). https://doi.org/10.1016/j.jallcom.2020.154255
• Ejaz Ahmad Khera, Hafeez Ullah, Muhammad Imran, Fayyaz Hussain, R. M. Arif Khalil, M. Atif Sattar, Anwar Manzoor Rana, Chandreswar Mahata, Sungjun Kim. Investigation of structural and electronic properties of doped ceria Ce1-xMxO2 (M=Hf, Ti, Ba, Mg, Nb, Vx=0.25%) for ReRAM applications: A first principles study. Physica E: Low-dimensional Systems and Nanostructures. Vol. 119, PP. 114025, (2020). https://doi.org/10.1016/j.physe.2020.114025
• Muhammad Iqbal Hussain, R. M. Arif Khalil, Fayyaz Hussain, Muhammad Imran, Anwar Manzoor Rana and Sungjun Kim. Investigations of Structural, Electronic and Optical properties of TM-GaO3 (TM= Sc, Ti, Ag) Perovskite Oxides for Optoelectronic applications: A First Principles study. Materials Research Express. Vol.7, PP. 015906, (2020). https://doi.org/10.1088/2053-1591/ab619c
• Niaz Ahmad Niaz, Fayyaz Hussain, R. M. Arif Khalil, M. Imran, A.Shakoor,N.R. Khalid, Bushra Chaudhry, M. Abdullah Khan. Hybrid Nanocomposites of Multi-walled Carbon Nanotubes (MWCNTs) and CuO as Electrode Materials for Energy Storage Devices. Journal of Electronic Materials. Vol.49, PP. 1096-1103, (2020). https://doi.org/10.1007/s11664-019-07849-5
• Fayyaz Hussain, Muhammad Imran, R. M. Arif Khalil, Niaz Ahmad Niaz, Anwar Manzoor Rana, M. Atif Sattar, Muhammad Ismail, Abdul Majid, Sungjun Kim, Faisal Iqbal, M. Arshad Javid, Sadaf Saeed, Abdul Sattar. An insight of Mg doped ZnO thin films: A comparative experimental and first-principle investigations. Physica E: Low-dimensional Systems and Nanostructures. Vol.115, PP. 113658, (2020). https://doi.org/10.1016/j.physe.2019.113658
• Tauseef Munawar, Faisal Mukhtar, Muhammad Shahid Nadeem, Muhammad Riaz, Muhammad Naveed ur Rahmana, Khalid Mahmood, Murtaza Hasan ,I. Arshad, Fayyaz Hussain, Altaf Hussain, Faisal Iqbal. Novel photocatalyst and antibacterial agent; direct dual Z-scheme ZnO-CeO2-Yb2O3 heterostructured nanocomposite. Solid State Sciences. Vol. 00, PP. (2020). https://doi.org/10.1016/j.solidstatesciences.2020.106446
• Muhammad Iqbal Hussain, R. M. Arif Khalil, Fayyaz Hussain, Anwar Manzoor Rana. 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 ‘U’ correction for optoelectronic devices. Journal of Computational Electronics. Vol. 00, PP. (2020). https://doi.org/10.1007/s10825-020-01571-w
• N. A. Niaz,  A. Shakoor, M. Imran, N. R. Khalid, Fayyaz Hussain, H. Kanwal, M. Maqsood, S. Afzal. Enhanced electrochemical performance of  MoS2/PPy nanocomposite as electrodes material for supercapacitor applications. Journal of Materials Science: Materials in Electronics. Vol. 31, PP.11336–11344, (2020). https://doi.org/10.1007/s10854-020-03682-3
• Tauseef Munawar, Sadaf Yasmeen, Fayyaz Hussain, Khalid Mahmood, Altaf Hussain, M. Asghar, Faisal Iqbal. Synthesis of novel heterostructuredZnO-CdO-CuO nanocomposite, Characterization and enhanced sunlight driven photocatalytic activity. Materials Chemistry and Physics. Vol. 249, PP.122983, (2020). https://doi.org/10.1016/j.matchemphys.2020.122983
• Pervaiz Ahmad, Mayeen Uddin Khandaker, Saliha Jamil, Fida Rehman, Nawshad Muhammad, Zahoor Ullah, M. Abdul Rauf Khan, Ghulamullah Khan, Mshari A. Alotaibi, Abdulrahman I. Alharthi, IsrafUd Din, Fayyaz Hussain, M. Imtiaz Khan, Hazrat Ali. Dual role of Magnesium as a catalyst and precursor with enriched boron in the synthesis of Magnesium diboride nanoparticles. Ceramics International. Vol. 2, PP. 26809–26812, (2020). https://doi.org/10.1016/j.ceramint.2020.07.156
• Synaptic Characteristics of Amorphous Boron Nitride based Memristors on Highly Doped Silicon Substrate for Neuromorphic Engineering. Appl Mater Interfaces ACS. Vol. 12, PP. 33908–33916, (2020). https://doi.org/10.1021/acsami.0c07867
• Filamentary and interface switiching of CMOS compltible Ta2O5memristor for non-volatile memory and synaptic devices. Applied Surface Science. Vol. 2, PP. 147167, (2020). https://doi.org/10.1016/j.apsusc.2020.147167
• Multi metal oxide NiO-Fe2O3 CdO nanocomposite synthesis, photocatalytic and antibacterial properties. Applied Physics A. Vol. 2, PP. 8, (2020).  https://doi.org/10.1007/s00339-020-03776-z
• Zinc Tin Oxide synaptic Device for neuromorphic engineering. IEEE Access. Vol. 8, PP. 130678 - 130686, (2020). https://doi.org/10.1109/ACCESS.2020.3005303
• Mehr Khalid Rahmani, Min-Hwi Kim, Fayyaz Hussain, Yawar Abbas, Muhammad Ismail, Kyungho Hong, Chandreswar Mahata, Changhwan Choi, Byung-Gook Park, and Sungjun Kim. Memristive and Synaptic Characteristics of Nitride-Based Heterostructures on Si Substrate. Nanomaterials. Vol. 10, PP. 994. (2020). https://doi.org/10.3390/nano10050994
• Abeera Hassan, LaraibNisar, Rashid Iqbal, MairaSadaqat, Fayyaz Hussain, Muhammad Naeem Ashiq, Muhammad Najam-ul-Haq, Afzal Shah, KhurramSaleemJoya. Copper telluride nanowires for high performance electrocatalytic water oxidation in alkaline media. Journal of Power Sources. Vol. 491, PP. 229628, (2021). https://doi.org/10.1016/j.jpowsour.2021.229628
• Noor-Ul-Ain Babar, Yasir Faheem Joya, Hassan Khalil, Fayyaz Hussain, Khurram SaleemJoya. Thin-film iron-oxide nanobeads as bifunctionalelectrocatalyst for high activity overall water splitting. International Journal of Hydrogen Energy. Vol. 46, PP. 7885-7902, (2021). https://doi.org/10.1016/j.ijhydene.2020.11.271
• R. M. Arif Khalil, Muhammad Iqbal Hussain, Nyla Saeed, Anwar Manzoor Rana · Fayyaz Hussain. The prediction of structural, electronic, optical and vibrational behavior of ThS2 for nuclear fuel applications: a DFT study. Optical and Quantum Electronics. Vol. 53, PP. 02698-7, (2021). https://doi.org/10.1007/s11082-020-02698-7
• R. M. Arif Khalil, Muhammad Iqbal Hussain Anwar Manzoor Rana, Fayyaz Hussain. DFT based first principles study of novel combinations of perovskite-type hydrides XGaH3 (X = Rb, Cs, Fr) for hydrogen storage applications. AIP Advances. Vol. 11, PP.025032, (2021). https://doi.org/10.1063/5.0037790
• Umbreen Resheed,Turki Alsuwian, Muhammad Imran, Hassan Algadi, Ejaz Ahmad Khera, R. M. Arif Khalil, Chandreswar Mahata, Fayyaz Hussain. Density functional theory insight into metal ions and vacancies for improved performance in storage devices. International Journal of Energy Research. Vol. 45, PP.10882, (2021). https://doi.org/10.1002/er.6572
• R.M. Arif Khalil, MuhammadIqbal Hussain, Muhammad Imran, Fayyaz Hussain, Nyla Saeed, G. Murtaza, Anwar Manzoor Rana, and Chandreswar Mahta. First-Principles Simulation of Structural, Electronic and Optical Properties of Cerium Trisulfide (Ce2S3) Compound. Journal of Electronic Materials. Vol. 50, PP.1637-1641, (2021). https://doi.org/10.1007/s11664-020-08478-z
• R. M. Arif Khalil, Muhammad Iqbal Hussain, Ayesha Batool, ,FayyazHussain, Anwar ManzoorRana,NadiaLuqman. Computational study of TbMn2O5 and Tb2MnCoO6 to probe the structural, vibrational and optoelectronic properties using PBE + U Functional. OPTIK- International Journal of Light and Electron Optics. Vol. 241, PP.166835, (2021). https://doi.org/10.1016/j.ijleo.2021.166835
• Shafqat Hayat,R. M. Arif Khalil, Muhammad Iqbal Hussain Anwar Manzoor Rana , Fayyaz Hussain. First-principles investigations of the structural, optoelectronic, magnetic and thermodynamic properties of hydride perovskites XCuH3 (X = Co, Ni, Zn) for hydrogen storage applications. International Journal of Light and Electron Optics. Vol. 228, PP.166187, (2021). https://doi.org/10.1016/j.ijleo.2020.166187
• Ejaz Ahmad Khera ,Hafeez Ullah, Muhammad Imran, Niaz Ahmad Niaz , Fayyaz Hussain , R.M. Arif Khalil , Umbreen Resheed , Anwar Manzoor Rana , Muhammad Iqbal Hussain , Chandreswar Mahata , Sungjun Kim. 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. Journal of Molecular Graphics and Modelling. Vol. 103, PP.107825, (2021). https://doi.org/10.1016/j.jmgm.2020.107825
• Muhammad Iqbal Hussain, R. M. Arif Khalil, Fayyaz Hussain. Computational Exploration of Structural, Electronic, and Optical Properties of Novel Combinations of Inorganic Ruddlesden–Popper Layered Perovskites Bi2XO4 (X = Be, Mg) using Tran and Blaha‐Modified Becke–Johnson Approach for Optoelectronic Applications. Energy Technology. Vol. 9, PP.2001026, (2021). https://doi.org/10.1002/ente.202001026
• Ejaz Ahmed Khera, Hafez Ullah, Muhammad Imran,R. M. Arif Khalil, Fayyaz Hussain. Theoretical Investigation of CsBX3 (B = Pb, Sn; X = I, Br, Cl)Using Tran–Blaha Modified Becke–Johnson Approximation for Flexible Photoresponsive Memristor. Advanced Theory and Simulation. https://doi.org/10.1002/adts.202100011
• Umbreen Rasheed, Hojeong Ryu, Chandreswar Mahata, Rana M. Arif Khalil, Muhammad Imran, Anwar Manzoor Rana, Farhana Kousar, Boram Kim, Yoon Kim, Seongjae Cho, Fayyaz Hussain and Sungjun Kim. Resistive switching characteristics and theoretical simulation of a Pt/a-Ta2O5/TiN synaptic device for neuromorphic applications. J.Alloys and Compounds. Vol. 877, PP.2001026, (2021). https://doi.org/10.1016/j.jallcom.2021.160204
• Farhana Kousar, Umbreen Rasheed , R. M. Arif Khalil , Niaz Ahmad Niaz, Fayyaz Hussain, Muhammad Imran, Umema Shakoor , Hassan Algadi , Naeem Ashiq. First principles investigation of oxygen vacancies filaments in polymorphic Titania and their role in memristor’s applications. Chaos, Solitons and Fractals. Vol. 148, PP. 111024, (2021). https://doi.org/10.1016/j.chaos.2021.111024
• Turki Alsuwian, Farhana Kousar, Umbreen Rasheed, Muhammad Imran, Fayyaz Hussain, R.M. Arif Khalil, Hassan Algadi, Najaf Batool , Ejaz Ahmad Khera, Saira Kiran, Muhammad Naeem Ashiq. First principles investigation of physically conductive bridge filament formation of aluminum doped perovskite materials for neuromorphic memristive applications. Chaos, Solitons and Fractals. Vol. 150, PP. 111111, (2021). https://doi.org/10.1016/j.chaos.2021.111111

• Fayyaz Hussain, HafeezUllah, Book chapter, “Density functional theory (DFT) study of novel 2D and 3D materials”, Recent Trends in Nanomaterials,ISBN 978-981-10-3842-6, (2017) 269-284,Springer.
• Muhammad Imran, Fayyaz Hussain, Abdul Rehman, R. M. Arif Khalil, Tariq Munir, M. ZeeshanYaqoob, Sungjun Kim “Simulation Studies for Black Phosphorus from Theory to Experiment”, Black Phosphorus, Synthesis, Properties and Applications, ISBN 978-3-030-29555-4, (2020) 101-115,Springer.
• Umbreen Rasheed, Fayyaz Hussain, Muhammad Imran, R.M. Arif Kahlil, Sungjun Kim, “Introduction and significant parameters for layered materials”, Layered Advanced Materials and their Allied Applications, (in press), (2020) Wiley-Scrivener.
• HafeezUllah, Ejaz Ahmad, and Fayyaz Hussain, “Optical Coherence Tomography as Glucose Sensor in Blood”,Advances in Nanomaterials, ISBN 978-81-322-2668-0,(2016) 397-428, Springer.
• HafeezUllah, Munir Akhtar, Fayyaz Hussain, “Hematological Complications and Rouleaux Formation of Blood Components (Leukocytes and Platelet Cells) and Parameters”,Nanomaterials and Their Applications, 978-981-10-6214-8, (2018) 289-314, Springer.

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