Tag: DFT

🎓 Early Academic Pursuits

Dr. Singh’s academic journey began with a B.Tech. (Honors) in Metallurgical and Materials Engineering from IIT Kharagpur, where she earned multiple academic awards and graduated with a departmental silver medal. She pursued graduate studies at Cornell University, receiving both M.S. and Ph.D. degrees in Materials Science and Engineering, with a minor in Applied Physics. Under the guidance of Prof. Richard G. Hennig, her doctoral work focused on theoretical materials design. Her education was supported by prestigious fellowships including the McMullen Fellowship and Dow Chemical Fellowship, laying a strong foundation for her future research career.

💼 Professional Endeavors

Dr. Singh’s professional experience spans national labs and academia. Following her Ph.D., she held postdoctoral appointments at the National Institute of Standards and Technology (NIST) and Lawrence Berkeley National Lab (LBNL), collaborating with leaders like Dr. Francesca Tavazza and Prof. Kristin Persson. Since 2018, she has been a faculty member at ASU, where she also contributes as a graduate mentor and research leader. Beyond teaching and research, she serves on editorial boards, national committees, and plays an active role in shaping research programs in the DOE Energy Frontier Research Center and TMS divisions.

🔬 Contributions and Research Focus

Dr. Singh specializes in computational materials discovery, leveraging density functional theory (DFT), GW-BSE methods, and machine learning to uncover materials for photocatalysis, solar energy, and 2D electronics. She has developed high-throughput workflows like pyGWBSE, enabling scalable simulations for optoelectronic properties. Her notable contributions include predictive models for nanoscroll formation, ultra-wide band gap semiconductors, and surface film protectiveness. She is a pioneer in integrating AI techniques with first-principles simulations, pushing the boundaries of how materials are discovered and optimized for real-world applications, with her work often featured in high-impact journals like npj Computational Materials and Advanced Functional Materials.

🌍 Impact and Influence

With over 4,300 citations, an h-index of 25, and continuous recognition in global venues, Dr. Singh’s influence is widespread. Her research has made foundational contributions to photocatalytic energy materials, grain boundary physics, and 2D nanomaterials. She has mentored students who have gone on to win prestigious poster and research awards, reflecting her impact as an educator and scientist. Invited to give keynote speeches and colloquia across institutions, from Caltech to international webinars, she is recognized as a thought leader in her field. She plays a key role in shaping policy and research strategy through MaRDA, DOE, and TMS platforms.

📊 Academic Cites

Dr. Singh’s work has been published in top-tier journals like npj 2D Materials & Applications, Nano Letters, and Annual Review of Condensed Matter Physics. Her publications are frequently cited, reflecting both depth and breadth of research impact across fields including computational materials science, nanotechnology, and machine learning in physics. Her most cited works address CO₂ reduction photocatalysts, vibrational EELS theory, and strain-induced nanoscrolls. As of March 2025, her Google Scholar profile records 4,396 citations, a 25 h-index, and 35 i10-index, a clear testament to the lasting relevance and utility of her contributions in cutting-edge research.

🧪 Research Skills

Dr. Singh brings expertise in first-principles simulations, high-throughput computing, and machine learning for materials design. She has built custom computational workflows like pyGWBSE and developed data-driven algorithms for stability and performance prediction. Her skillset includes GW-BSE optical simulations, phonon and defect state analysis, and interface science. She collaborates with both theory and experiment teams, enhancing the real-world applicability of her computational models. Proficient in Python, VASP, Quantum ESPRESSO, and emerging AI frameworks, her skills position her at the frontier of materials informatics, enabling novel discoveries in photocatalysis, electronics, and energy storage.

👩‍🏫 Teaching Experience

As an Assistant Professor at ASU, Dr. Singh has taught and mentored students in Physics and Materials Science, often integrating cutting-edge research topics into her coursework. Her mentorship has led to student-led publications, poster awards, and graduate research accolades. She actively supervises Ph.D. students, guiding them through interdisciplinary research spanning condensed matter physics, AI in materials, and 2D materials design. Beyond classroom teaching, she regularly delivers technical workshops, participates in graduate admissions, and contributes to curriculum development. Her commitment to fostering the next generation of scientists is evident in her consistent student-centered approach.

🏆 Awards and Honors

Dr. Singh has earned numerous national and institutional accolades, including the 2023 DOE Early Career Research Award, the 2024 TMS Young Leaders Professional Development Award, and several graduate fellowships from Cornell and Dow Chemical. She has been recognized for her contributions to women in applied physics, being featured in special issues and highlighted by AIP. Her students have also received competitive honors, reflecting her impact as a mentor. These awards underscore her leadership, innovation, and dedication to excellence in research and education, solidifying her status as a standout researcher in materials physics and computational science.

🔮 Legacy and Future Contributions

Dr. Singh is on a trajectory to become a defining voice in AI-enabled materials design and computational physics. Her legacy will likely include tools and frameworks that democratize high-performance computing for materials discovery. As she continues to shape research agendas at DOE centers and through editorial influence, her work will foster sustainable energy solutions, new semiconductor technologies, and broader STEM participation. With a proven record of mentoring, publishing, and innovating, Dr. Singh is building a future where data, physics, and computation converge to revolutionize how materials power the world.

Top Noted Publications

Many-body physics and machine learning enabled discovery of promising solar materials

Authors: T. Biswas, A. Gupta, and A. K. Singh*
Journal: RSC Advances
Year: 2025

Predicting the structure and stability of oxide nanoscrolls from dichalcogenide precursors

Authors: A. Gupta, and A. K. Singh*
Journal: APL Materials
Year: 2025

Atomic-Resolution Mapping of Localized Phonon Modes at Grain Boundaries

Authors: B. Haas, T. M. Boland, C. Elsasser, A. K. Singh, K. March, J. Barthel, C. T. Koch, and P. Rez
Journal: Nano Letters
Year: 2023

Ab Initio-Based Metric for Predicting the Protectiveness of Surface Films in Aqueous Media

Authors: R. Gorelik, and A. K. Singh*
Journal: npj Materials Degradation
Year: 2023

pyGWBSE: A High Throughput Workflow Package for GW-BSE Calculations

Authors: T. Biswas, and A. K. Singh*
Journal: npj Computational Materials
Year: 2023

Zhaocang Meng | Computational Methods | Best Researcher Award

Posted on 12/06/2025 by High Energy Physics

Assist. Prof. Dr. Zhaocang Meng | Computational Methods | Best Researcher Award

Institute of Modern Physics, Chinese Academy of Sciences | China

Dr. Zhaocang Meng is a materials physicist specializing in first-principles simulations, irradiation damage modeling, and additive manufacturing of advanced materials. He earned his Ph.D. in Science through a joint program between the Institute of Modern Physics, Chinese Academy of Sciences (CAS) and Lanzhou University. His research spans the atomic-scale behavior of defects, mechanical property evaluation, and high-throughput screening for material optimization. Currently based at the Institute of Modern Physics, CAS, he is an integral contributor to strategic projects funded by both national and provincial Chinese foundations.

Profile

🎓 Early Academic Pursuits

Dr. Meng began his academic journey at Northwest Normal University, majoring in Physics and Electronic Engineering, where he laid the groundwork in material science and theoretical physics. He continued his master’s studies at the Institute of Modern Physics, CAS, focusing on radiation effects and material behavior. His intellectual curiosity and growing expertise led to a Ph.D. (2018–2021) in a joint doctoral program between CAS and Lanzhou University, where he honed his skills in density functional theory (DFT) and multi-scale simulations, preparing him for a robust career in theoretical and computational materials science.

💼 Professional Endeavors

Since July 2021, Dr. Meng has served as a researcher at the Institute of Modern Physics, Chinese Academy of Sciences, contributing to major national research initiatives, including the CAS Strategic Priority Program. His role encompasses both theoretical modeling and applied computation for nuclear-grade materials, ceramics, and metallic systems. He is actively involved in Grain Boundary Segregation Engineering for SiC and BeO, and supports the development of neural network potentials. His practical contributions extend to thermophotovoltaic energy systems and irradiation-resilient structural materials, demonstrating a bridge between computational insight and real-world application.

🔬 Contributions and Research Focus

Dr. Meng’s primary contributions lie in the atomistic modeling of radiation-induced defects, grain boundary behavior, and mechanical performance of ceramics and metals. His first-principles investigations in materials like Ti₃AlC₂, BeO, SiC, and Be₁₂Ti have revealed novel insights into defect–impurity interactions, hydrogen/helium diffusion, and segregation phenomena under extreme environments. He has also made impactful strides in the development of neural network potentials for materials like SiC, allowing large-scale simulations with quantum-level accuracy. His work directly supports the advancement of materials for nuclear reactors, space missions, and extreme-condition engineering.

🌍 Impact and Influence

Dr. Meng’s work has influenced fields such as nuclear materials, condensed matter theory, and computational materials science. His articles in high-impact journals like Physical Chemistry Chemical Physics, Journal of Nuclear Materials, and RSC Advances have become key references in radiation material modeling. His collaborations across diverse domains, from hydrogen embrittlement to deep potential learning for FCC copper, highlight his versatility. The adoption of his findings in defect prediction and grain boundary design has practical implications for materials used in reactors and space technology, positioning him as a rising figure in next-generation material research.

📚 Academic Cites

With a growing body of 14+ peer-reviewed publications, Dr. Meng’s research outputs have earned significant citations in domains like irradiation defect dynamics, machine-learned interatomic potentials, and grain boundary engineering. His work on Ti₃AlC₂ and Be₁₂Ti systems has been cited for its pioneering insights into defect clusters and transmutation effects, while his 2023 papers on SiC doping and neural network-based modeling have gained traction among materials engineers and computational physicists. His interdisciplinary footprint, combining physics, chemistry, and mechanical engineering, enhances his recognition across both academic and applied research networks.

🛠️ Research Skills

Dr. Meng demonstrates mastery in first-principles methods (DFT), molecular dynamics, machine learning potentials, and multi-scale simulation frameworks. His computational toolkit includes VASP, Quantum ESPRESSO, LAMMPS, and deep learning platforms like DeePMD-kit. He excels in automated high-throughput screening, grain boundary structure prediction, and radiation damage modeling. His ability to link atomic-level processes to macroscopic properties allows him to tackle engineering problems with atomic precision. He is adept at designing simulation protocols that align with experimental validations, ensuring a feedback loop between theory and practice a critical skill in today’s data-driven research environment.

👨‍🏫 Teaching Experience

While primarily a researcher, Dr. Meng has informally mentored junior scientists and graduate students during his tenure at the Institute of Modern Physics. He has contributed to internal training modules and simulation workshops focusing on first-principles methods and materials modeling software. As his academic journey matures, he is well-positioned to engage in formal teaching or curriculum development, especially in computational material science, AI-driven simulations, and solid-state physics. His clarity in technical writing and collaborative style suggest strong potential as a future university lecturer or postgraduate supervisor.

🏅 Awards and Honors

Although specific awards are not mentioned, Dr. Meng’s selection for national strategic research programs (e.g., CAS Grant No. XDA0410000) and provincial funding initiatives like Guangdong Basic Research Foundation reflect institutional recognition of his capabilities. His consistent publication record in top-tier international journals underscores his scientific credibility. Being chosen to lead studies involving Grain Boundary Engineering and deep learning potentials in cutting-edge materials confirms his reputation among peers and senior collaborators. With this trajectory, formal honors such as Young Scientist Awards or Outstanding Researcher Fellowships are highly likely in the near future.

🔮 Legacy and Future Contributions

Dr. Zhaocang Meng is poised to leave a lasting legacy in predictive materials design. His work in irradiation resistance, grain boundary tailoring, and AI-driven material exploration sets a solid foundation for next-gen energy systems, including fusion reactors, radioisotope thermoelectric generators, and space propulsion materials. Future contributions may include cross-disciplinary collaboration with AI scientists, sustainable materials discovery, and experimental validation partnerships. His potential to transition from a leading researcher to a thought leader and educator is evident. Dr. Meng represents a new era of materials scientists who bridge theory, computation, and practical innovation.

Top Noted Publications

Segregation and aggregation behavior of impurity atoms at grain boundaries of BeO: A first-principles study

Authors: Xuejie Wang, Teng Shen, Canglong Wang, Kai He, Zhaocang Meng*, et al.
Journal: Journal of Nuclear Materials
Year: 2025

Screening and manipulation by segregation of dopants in grain boundary of Silicon carbide: First-principles calculations

Authors: Z.C. Meng, C.L. Wang, Y.L. Wang, et al.
Journal: Ceramics International
Year: 2023

First-principles investigations of oxygen interaction with hydrogen/helium/vacancy irradiation defects in Ti₃AlC₂

Authors: Zhaocang Meng, Canglong Wang, Jitao Liu, Yinlong Wang, Xiaolu Zhu, Lei Yang, Liang Huang
Journal: Physical Chemistry Chemical Physics
Year: 2021

New insight into the interaction between divacancy and H/He impurity in Ti₃AlC₂ by first-principles studies

Authors: Zhaocang Meng, Canglong Wang, Jitao Liu, Yinlong Wang, Xiaolu Zhu, Lei Yang, Liang Huang
Journal: Physical Chemistry Chemical Physics
Year: 2020

Deep potential for a face-centered cubic Cu system at finite temperatures

Authors: Y.Z. Du, Z.C. Meng, Q. Yan, et al.
Journal: Physical Chemistry Chemical Physics
Year: 2022

Mohammed A. Al-Seady | Computational Methods | Best Researcher Award

Posted on 09/06/2025 by High Energy Physics

Dr. Mohammed A. Al-Seady | Computational Methods | Best Researcher Award

PhD Student at University of Szeged/College of Science and Informatics | Hungary

Mohammed A. Al-Seady is a passionate and emerging materials scientist and computational physicist from Iraq, currently pursuing his PhD in Physics at the University of Szeged, Hungary. He serves as a researcher at the Center for Environmental Research and Studies, University of Babylon. With a Master’s degree in Molecular Sciences focusing on graphene-based materials, Al-Seady is deeply committed to advanced research in two-dimensional nanomaterials, renewable energy applications, and environmental remediation. He has authored 16 peer-reviewed articles, demonstrating his dedication to addressing critical scientific and global sustainability challenges through computational modeling and simulation techniques.

Profile

🎓 Early Academic Pursuits

Mohammed A. Al-Seady began his academic journey at the University of Babylon, where he earned his B.Sc. and M.Sc. degrees in Physics in 2015. His early fascination with nanostructures and materials science, particularly graphene, inspired him to specialize in Molecular Sciences. His academic performance and enthusiasm for scientific inquiry distinguished him early, earning him opportunities to work closely with faculty on graphene synthesis, material characterization, and fundamental physics modeling. These formative years laid a strong theoretical and experimental foundation for his future contributions in nanotechnology and computational materials physics.

💼 Professional Endeavors

Professionally, Al-Seady has held the position of Researcher at the Center for Environmental Research and Studies, University of Babylon, contributing to key environmental technology projects. Simultaneously, he is advancing his doctoral studies in Physics at the University of Szeged in Hungary. His professional path reflects a commitment to international academic collaboration, research excellence, and scientific development across both Iraq and Europe. By balancing his roles in academic research and higher education, he is establishing himself as a versatile scientist working on the intersection of theoretical physics, materials engineering, and green technology innovation.

🔬 Contributions and Research Focus

Mohammed’s research centers on two-dimensional (2D) materials such as graphene and hexagonal boron nitride (h-BN), with applied work in photovoltaics, ionic batteries, dye-sensitized solar cells (DSSCs), and gas adsorption. His work uses computational modeling tools like Gaussian09, Quantum ESPRESSO, and Materials Studio to simulate and optimize the performance of nanostructured materials. By focusing on environmental and energy applications, he contributes solutions to pollution control, energy storage, and solar energy harvesting, creating a bridge between theoretical studies and real-world environmental impact.

🌍 Impact and Influence

With 16 peer-reviewed publications, Mohammed A. Al-Seady’s research is gaining traction in the fields of computational nanomaterials, sustainable energy, and environmental technology. His interdisciplinary work helps shape the scientific discourse on the use of 2D materials in renewable energy and remediation systems. His involvement in both local research institutions and European academic networks demonstrates his ability to act as a scientific connector. Through his publications and collaborations, he is building an international research footprint and influencing future studies on green nanotechnology and computational simulations.

📚 Academic Citations

Al-Seady’s publications are indexed on Scopus and ResearchGate, reflecting a growing citation count and peer engagement. His Scopus author ID (57223213775) shows his inclusion in global citation networks, ensuring the visibility of his contributions to the academic community. Though still in the early stages of his research career, the consistent quality and relevance of his work are leading to increased citations in journals focusing on nanomaterials, computational physics, and clean energy. His scholarship is steadily building a reputation for rigor and applicability.

🧠 Research Skills

Mohammed has developed a robust technical skill set essential for advanced materials research. His proficiency in Python and C programming supports his work in numerical modeling and simulations, while tools like Quantum ESPRESSO and Gaussian09 enable him to perform high-accuracy density functional theory (DFT) calculations. His expertise extends to scientific writing, data interpretation, and computational analysis, making him an asset in both independent and collaborative projects. These skills allow him to design, model, and optimize novel nanomaterials for a wide range of energy and environmental applications.

👨‍🏫 Teaching Experience

While his profile emphasizes research, Mohammed has contributed to educational activities at the University of Babylon, supporting physics coursework and helping students understand quantum mechanics, computational modeling, and material science concepts. He has supervised undergraduate lab sessions and provided technical mentoring to research interns working on nanotechnology-related projects. His ability to translate complex scientific ideas into accessible educational content highlights his strength as an emerging educator. As he progresses in his career, his teaching contributions are expected to expand alongside his research output.

🔮 Legacy and Future Contributions

Mohammed A. Al-Seady is on a promising trajectory toward becoming a leading figure in computational materials science. His ongoing work aims to push the boundaries of 2D material applications for clean energy, sustainability, and pollution mitigation. With plans to broaden his research collaborations, mentor the next generation of scientists, and contribute to global scientific innovation, Mohammed’s legacy will likely include transformative contributions to green nanotechnology. As his career matures, he is expected to play a pivotal role in shaping scientific solutions for environmental and energy crises worldwide.

Top Noted Publications

Improved light harvesting with graphene/boron nitride nano-heteroislands: a high-efficiency photosensitizer design

Authors: Mohammed A. Al-Seady, Hayder M. Abduljalil, Hussein Hakim Abed, Mudar A. Abdullsatar, Rajaa K. Mohammad, Saif M. Hassan, Osamah J. Al-sareji, Mousumi Upadhyay Kahaly
Journal: Structural Chemistry
Year: 2024

Ethanol properties effects on its reaction with Mo-doped SnO₂ clusters: A gas sensor model

Authors: Mudar Ahmed Abdulsattar, Rashid Hashim Jabbar, Mohammed A. Al-Seady
Journal: Results in Surfaces and Interfaces
Year: 2024

Investigation of Nitrogen Dioxide Gas Sensing Characteristics in Boron Nitride and Aluminum Nitride Nanoribbons: A First Principles Study

Authors: Mohammed A. Al-Seady
Journal: Library Progress International
Year: 2024

Temperature and humidity effects on the acetone gas sensing of pristine and Pd-doped WO₃ clusters: A transition state theory study

Authors: Mudar Ahmed Abdulsattar, Hayder M. Abduljalil, Hussein Hakim Abed, Mohammed A. Al‑Seady
Journal: Journal of Molecular Modeling
Year: 2024

Unveiling the potential of graphene and S-doped graphene nanostructures for toxic gas sensing and solar sensitizer cell devices: insights from DFT calculations

Authors: S.A.A. Alsaati, Rabab Saadoon Abdoon, Eman Hamid Hussein, Hayder M. Abduljalil, Rajaa K. Mohammad, Mohammed A. Al-Seady, Ansaf N. Jasim, Noor Al-Huda Saleh, Lynet Allan
Journal: Journal of Molecular Modeling
Year: 2024

Vivek Kumar Jain | Computational Methods | Best Researcher Award

Posted on 06/06/202506/06/2025 by High Energy Physics

Assoc. Prof. Dr. Vivek Kumar Jain | Computational Methods | Best Researcher Award

Associate Professor at Career Point University Kota | India

Dr. Vivek Kumar Jain is an accomplished Associate Professor of Physics at the School of Basic and Applied Sciences, Career Point University, Kota, Rajasthan. With a Ph.D. from Mohanlal Sukhadia University, he specializes in electronic structure, magnetic properties, and material science. He actively participates in academic committees including IQAC, NAAC, and IPR Cell. Dr. Jain’s academic journey reflects dedication to both teaching and research, contributing significantly to physics education and innovative materials research.

Profile

📚 Early Academic Pursuits

Dr. Jain’s academic foundation was laid in Rajasthan, completing his B.Sc. and M.Sc. in Physics from Dayanand Saraswati University, Ajmer. He earned his Ph.D. in 2018 focusing on the electronic and magnetic properties of intermetallic alloys. Alongside physics, he gained certifications in Information Technology (RSCIT) and a Diploma in IT, showcasing a versatile skill set. His early accolades in science and cultural competitions highlight a strong academic and extracurricular background from school through college.

💼 Professional Endeavors

Dr. Jain has over 15 years of teaching experience, beginning as an assistant professor at premier institutes like Poornima College of Engineering and Swami Keshwanand Institute. He currently serves as an Associate Professor at Career Point University since 2022. Throughout his career, he has held roles such as admission counselor, examination coordinator, and committee member for NAAC and BOS, reflecting his deep engagement in academic governance and student mentoring.

🔬 Contributions and Research Focus

His research primarily focuses on the first-principles computational studies of Heusler alloys and spintronic materials, investigating their structural, magnetic, elastic, and optical properties. Dr. Jain has authored numerous publications in prestigious journals like Journal of Electronic Materials and Journal of Superconductivity and Novel Magnetism. He has also contributed to studies on nanomaterials and electronic devices, further enriching materials science research.

🌟 Impact and Influence

Dr. Jain’s work has made significant strides in advancing the understanding of spin gapless semiconductors and half-metallic materials vital for spintronics and electronic applications. His research outputs have influenced both theoretical frameworks and experimental approaches in the field. Additionally, his active participation in patent publications demonstrates his commitment to applied sciences and innovation, bridging academic research with practical technologies.

📈 Academic Cites

With numerous publications in renowned international journals by publishers such as Springer and Elsevier, Dr. Jain’s research has garnered wide academic recognition. His collaborative work with experts and students has resulted in over 20 impactful journal papers and several conference proceedings. This body of work has contributed to the scientific community’s knowledge on electronic materials and inspired ongoing research in magnetism and material science.

🛠️ Research Skills

Dr. Jain excels in first-principles calculations, density functional theory (DFT), and computational material science. His expertise includes electronic structure analysis, magnetic property evaluation, and optical behavior studies of intermetallic and Heusler alloys. Complementing his theoretical skills, he is proficient in academic writing, data analysis, and research supervision, mentoring Ph.D. scholars in cutting-edge materials research.

👩‍🏫 Teaching Experience

With over 15 years as a dedicated physics educator, Dr. Jain has taught undergraduate and postgraduate students across multiple institutions. His roles span laboratory coordination, admission counseling, and academic mentorship, fostering student engagement in science. He emphasizes a practical and research-oriented approach to teaching, integrating his research insights into the curriculum to enhance learning outcomes in material physics and computational methods.

🏆 Awards and Honors

Dr. Jain has earned multiple accolades from early schooling days, including first positions in science and essay competitions at district and college levels. He was awarded the prestigious UGC Basic Science Research Fellowship (BSR), reflecting his academic excellence. His recognition spans debate competitions and research fellowships, underpinning a well-rounded profile of scholarly achievements and extracurricular distinction.

🔮 Legacy and Future Contributions

Dr. Vivek Kumar Jain continues to impact the scientific community through cutting-edge research, academic leadership, and innovative teaching. His future plans include expanding work on spintronic devices, nanomaterials applications, and fostering interdisciplinary collaborations. With ongoing patents and book publications, he is poised to contribute significantly to next-generation materials science and physics education, inspiring future researchers and students.

Top Noted Publications

First principles investigations of Fe₂CrSi Heusler alloys by substitution of Co at Fe site
Authors: Rakesh Jain, N. Lakshmi, Vivek Kumar Jain, Aarti R. Chandra
Journal: AIP Conference Proceedings
Year: 2018
Study of the electronic structure properties in Co₂NbIn/Sn Heusler alloys
Authors: Aarti R. Chandra, Vishal Jain, N. Lakshmi, Rakesh Jain, Vivek Kumar Jain
Journal: AIP Conference Proceedings
Year: 2018
Structural, Electronic and Optical Properties of ZnO material using first principle calculation
Authors: Jaiveer Singh, Vivek Kumar Jain
Journal: Journal of Polymer and Composites
Year: 2023
Effects of channel length and gate dielectric material on electrical properties of an IGZO TFT
Authors: Archana Jain, Vivek Kumar Jain, Lalit Kumar Lata, Abhinandan Jain
Journal: Materials Today: Proceedings
Year: 2022
Effect of temperature and Co-addition on phase stability, magnetic and electronic properties of Fe₂₋ₓCoₓMnAl quaternary Heusler alloys for spintronics devices
Authors: Ashok Yadav, Vivek Kumar Jain, Vinesh Attatappa, N. Lakshmi, Arun Sharma, Sarvesh Kumar Pandey, Shikha Awasthi
Journal: Journal of Alloys and Compounds
Year: 2025

Muhammad Yar Khan | Computational Methods | Best Researcher Award

Posted on 24/03/2025 by High Energy Physics

Assoc. Prof. Dr. Muhammad Yar Khan | Computational Methods | Best Researcher Award

Associate Professor at Qilu institute of Technology | China

Dr. Hafiz Muhammad Yar Khan is an accomplished Materials Scientist and Associate Professor in Physics, with an extensive background in Density Functional Theory (DFT) Materials Modeling. He completed his Ph.D. in Materials Science Engineering at Zhejiang University, China (2023), which is ranked 41st in the QS World University Rankings (2022). His research is focused on novel 2D materials, energy storage materials, and the optical and magnetic properties of advanced materials, with significant contributions to the fields of spintronics, energy storage, and 2D magnetic materials.

Profile

Early Academic Pursuits 🎓

Dr. Khan’s academic journey began with a Master of Science in Physics (M. Phil) from Hazara University Mansehra, Pakistan, in 2011, where he developed his passion for solid-state physics and computational material science. His dissertation focused on the first-principles study of perovskite-type oxides, laying the foundation for his later work in computational materials research. His focus on quantum mechanics, electrodynamics, and applied research techniques during his M.S. equipped him with a solid theoretical and experimental base.

Professional Endeavors 💼

Dr. Khan has held various teaching and administrative roles across prominent institutions in both Pakistan and China. His career includes serving as Lecturer in Physics at Kohat University of Science and Technology and The University of Haripur, Pakistan. His current position as Associate Professor at Qilu Institute of Technology, China, reflects his rising prominence in academia. Dr. Khan has also contributed to academic committees, such as being a member of the Academic Council at Kohat University and organizing events like sports day and international cultural day, showing his leadership in academic and extracurricular spheres.

Contributions and Research Focus 🔬

Dr. Khan’s research spans several cutting-edge areas in materials science. His Ph.D. dissertation on “First-Principles Study of Tuning Magnetic and Optical Properties of Novel 2D-Materials” focuses on materials such as transition metal carbon trichalcogenides and 2D magnetic materials. He has also explored energy storage technologies, such as Na and Li-ion batteries, providing insights into anode and cathode materials. His work also delves into optoelectronics and spintronics devices, underscoring his interdisciplinary approach.

Notable research topics include:

Magnetic and optical properties of 2D materials.
Energy storage materials (batteries, cathodes, and anodes).
Spintronics and optoelectronics for device applications.

Impact and Influence 🌍

Dr. Khan’s research has had significant implications in both academia and industry, especially in 2D materials and energy storage technologies. His publications in prestigious journals like Journal of Superconductivity and Novel Magnetism, Physics Letter A, and Nanoscale demonstrate his ability to contribute to high-impact research. His work is highly regarded in the scientific community, and he has collaborated with leading universities and institutions such as the New Jersey Institute of Technology (NJIT), Quaid-i-Azam University, University of Ulsan, and King Saud University.

His influence extends beyond materials science into academic collaboration, where he serves as a bridge between global research hubs in Pakistan, China, South Korea, and Saudi Arabia.

Research Skills 🧠

Dr. Khan is proficient in various computational software critical to materials science research, including:

WIEN2K
VASP
FLAPW

His ability to independently formulate research questions, conduct empirical research, and analyze data systematically has been key to his success. His first-principles approach has made him a leading figure in DFT-based materials modeling and theoretical materials science.

Teaching Experience 🍎

Dr. Khan has taught a variety of physics courses at undergraduate and postgraduate levels. He has mentored students in subjects such as Quantum Mechanics, Solid-State Physics, and Electrodynamics. He has also demonstrated his administrative skills in his role as Assistant Manager ORIC and member of the departmental admission committee, helping shape the academic landscape at institutions like Kohat University of Science and Technology and The University of Haripur. His teaching philosophy emphasizes the importance of research-driven education, encouraging students to engage with cutting-edge topics in material science and computational physics.

Awards and Honors 🏅

Dr. Khan has been recognized for his academic achievements with prestigious scholarships and fellowships, including:

Chinese Government Scholarship for his Ph.D. studies.
Brain Korea 21 (BK21) Fellowship by the Korean Government.
Pioneer Research Center Program through the National Research Foundation of Korea.

These awards underscore his commitment to academic excellence and his ability to secure competitive funding for his research endeavors.

Legacy and Future Contributions 🌟

Dr. Khan’s legacy is built on a solid foundation of innovative research, interdisciplinary collaborations, and a commitment to teaching. His future contributions are poised to make an impact not only in materials science but also in the energy sector, with further exploration into battery technologies, spintronics, and 2D materials. His ongoing work on defect-engineered materials and multiferroic hetero-structures is expected to push the boundaries of materials science in the coming years.

Publications Top Notes

“Computational insights into optoelectronic and magnetic properties of V(III)-doped GaN”

Authors: Muhammad Sheraz Khan, Muhammad Ikram, Li-Jie Shi, Bingsuo Zou, Hamid Ullah, Muhammad Yar Khan
Journal: Journal of Solid-State Chemistry
Year: 2021

“A highly selective nickel-aluminum layered double hydroxide nanostructures based electrochemical sensor for detection of pentachlorophenol”

Authors: Khan, Mir Mehran, Huma Shaikh, Abdullah Al Souwaileh, Muhammad Yar Khan, Madeeha Batool, Saima Q. Memon, and Amber R. Solangi
Journal: Arabian Journal of Chemistry
Year: 2024

“Exploring the structural stability of 1T-PdO2 and the Interface Properties of 1T-PdO2/Graphene Heterojunction”

Authors: Muhammad Yar Khan, Arzoo Hassan, Xiao-Qing Kelvin Tian, Abdus Samad
Journal: ACS OMEGA
Year: 2024

“Experimental Investigation of the Structural, Electrical, and Magnetic Properties of AgNbO3 Silver Nanobytes”

Authors: Junaid Khan, Shah Khalid, Pagunda3, Farhan Ahmad, Abdul Jabbar5, Rabah Khenata, Muhammad Yar Khan, and Heba G. Mohamed
Journal: Journal of Materials Science

“Fabrication of nanofiltration membrane with enhanced water permeability and dyes removal efficiency using tetramethyl thiourea-doped reduced graphene oxide”

Authors: Sehrish Qazi, Huma Shaikh, Amber R. Solangi, Madeeha Batool, Muhammad Yar Khan, Nawal D. Alqarni, Sarah Alharthi, and Nora Hamad Al-Shaalan
Journal: Journal of Materials Science

Quynh Anh Thi Nguyen | Computational Methods | Best Researcher Award

Posted on 28/02/2025 by High Energy Physics

Dr. Quynh Anh Thi Nguyen | Computational Methods | Best Researcher Award

Researcher at University of Ulsan | South Korea

Quynh Anh Thi Nguyen is a doctoral researcher at the University of Ulsan (UOU), South Korea, where she is pursuing a Ph.D. in physics under the supervision of Prof. Sung Hyon “Sonny” Rhim. Her research primarily focuses on spintronics and first-principles calculations in tungsten (W) alloys. With a strong academic background, she has excelled in her field, maintaining a GPA of 4.17/4.5 during her doctoral studies and a similar academic achievement in her undergraduate studies.

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