Computational Physics
Area of research:
- Optical properties of materials
- Magnetic properties of materials
Theme:
First-principles electronic structure calculations
SDGs covered:
3, 6 , 7 and 9
Faculty Members:
- Dr Muhammad Imran Jamil (Associate Professor)
- Dr Quratul Ain (Assistant Professor)
- Ms Hudaibia Murtaza (Lecturer)
- Ms. Shamsa Kanwal (Lecturer)
Figures:
Description:
Density functional theory (DFT) is a quantum-mechanical atomistic simulation method to compute a wide variety of properties of almost any kind of atomic system: molecules, crystals, surfaces, and even electronic devices.
National Collaborators:
- Department of Physics and Astronomy, College of Science, King Saud University.
- Department of Physics, Faculty of Science, King Khalid University (Abha, Saudi Arabia)
International Collaborators:
- Riphah International University, Lahore.
- University of Education, Lahore.
Students:
- Shehzad Sohail (Ph.D)
- Hina Riaz (Ph.D)
Relevant Publications:
- Moeen Ud Din, Junaid Munir, Thamraa Alshahrani, HI Elsaeedy, Quratul Ain*, “Scrutinized the spin-orbit coupling effect on the elastically and thermodynamically stable Rb2BCl6 (B = Pb, Ti) double perovskites for photocatalytic, optoelectronic and renewable energy applications”, 163, 107569, 2023.
- Junaid Munir, M Khuram Iftikhar, M Imran Jamil, Ud Din, Thamraa Alshahrani, HI Elsaeedy, Quratul Ain*, “Physical properties of elastically and thermodynamically stable magnetic AcXO3 (X= Cr, Fe) perovskite oxides: A DFT investigation”, Physica Scripta, 2023.
- Quratul Ain, Ahmed S Jbara, Syed Zuhaib Haider Rizvi, Mahvish Shaheen, Junaid Munir “Electromagnetic, optical and thermoelectric response of full-Heusler Co2VGe alloy for spintronic and thermoelectric applications: DFT+ SOC study”, Physica B: Condensed Matter, 657, 414820, 2023.
- Quratul Ain, Mahvish Shaheen, Syed Zuhaib Haider Rizvi, Moeen Ud Din, Hudabia Murtaza, MA Saeed, Junaid Munir, “First-principles analysis of the physical properties of XAcTe2 (X= Li, Na) Heusler alloys for optoelectronic and thermoelectric devices”, Computational Materials Science, 224, 112156, 2023.
- Quratul Ain, Hamid Ullah, Junaid Munir, EF El-Shamy, “Structural, optoelectronic and thermal response of new stable MgBe2X2 (X= As, P) Zintl phases: First-principles calculation”, Materials Science and Engineering: B, 287, 116136, 2023.