study@cuea.edu +254 (0) 709 691-000
study@cuea.edu +254 (0) 709 691-000

Dr. James Sifuna

Dr. James Sifuna

TCMG Research Group

The Theoretical Condensed Matter Group (TCMG) is engaged in several exciting areas of study, with a particular focus on ferroelectrics, novel 2D materials, and the theory of interfaces. A significant portion of the group’s work is centered on understanding the behavior of ferroelectrics and exploring innovative approaches to stabilizing charged domain walls within these materials. This research is essential for advancing the functionality and application of ferroelectrics in various technologies.

The group employs cutting-edge computational tools to support their research, including the SIESTA code, developed through collaboration with Spanish researchers, and the SCALE-UP code, developed by a team at the University of Cantabria, Spain. These open-source tools play a critical role in simulating and analyzing the complex systems at the heart of the group’s studies.

In addition to their work on ferroelectrics, the group is also investigating novel 2D materials, with a particular focus on their unique properties and potential applications. The integration of interface theory into these studies allows the team to gain deeper insights into the behaviors of materials at the atomic scale, paving the way for future advancements in material science.

NEWS!!

  1. African School on Electronic Structure Methods and Applications – 9th June – 20th June 2025 
  2. The African School of Physics – UoN – 15th to 29th June 2026
  3. The African Materials Research Society Conference – UoN – 5th to 10th December 2026

 

Publications (2016 to 2025)

  1. Syed Zuhair Abbas Shah and Adeela Afzal and Fawad Khan and Saima Zafar and James Sifuna and Abdelmohsen A. Nassani and Sana Ullah Asif and Zeesham Abbas. (2024). Small Band Gap Pb-free Double Perovskites X2NaSbBr6 (X=Na, Li): A Study of the Stabilities, Opto-electronic and Thermoelectric Aspects from the First-Principles Approach. Computational Condensed Matter, 2352-2143.

  2. Syed Zuhair Abbas Shah and Dildar Hussain and Zeesham Abbas and Shanawer Niaz and Amna Parveen and James Sifuna and Shabbir Muhammad and Aijaz Rasool Chaudhry. (2024). Unveiling the DFT perspectives on structural, elastic, optoelectronic, and thermoelectric properties of zirconate perovskites XZrO3 (X = Ca, Sr, Ba). Inorganic Chemistry Communications, 163, 1387-7003.
  3. Syed Zuhair Abbas Shah and Shanawer Niaz and Tabassum Nasir and James Sifuna and Shahid M. Ramay. (2023). A DFT computational design and exploration of direct band gap silver-thallium double perovskites. Materials Science and Engineering: B, 298, 116846.
  4. Juma Wanyama, K. , Nyawere, P. & Sifuna, J. (2023). An ab Initio Study of Mechanical and Electronic Properties of Stable Phases of CsXBr3 (X = Ge, Si) Compounds for Solar Cell Applications. Open Journal of Microphysics, 13, 15-26.
  5. Syed Zuhair Abbas Shah, Shanawer Niaz, Tabassum Nasir, & James Sifuna. (2023). First principles
    insight into band gap tuning in bismuth based double perovskites X2NaBiCl6 (X=Cs, Rb, K) for enhanced optoelectronic and thermoelectric properties. Results in Chemistry, 5, 100828.
  6. Fernando Gómez-Ortiz, Nayara Carral-Sainz, James Sifuna, Virginia Monteseguro, Ramón Cuadrado, Pablo García-Fernández & Javier Junquera. (2023). Compatibility of DFT+U with non-collinear magnetism and spin-orbit coupling within a framework of numerical atomic orbitals. Computer Physics Communications, 286, 108684.
  7. Syed Zuhair Abbas Shah, Shanawer Niaz, Tabassum Nasir, James Sifuna. (2022). Novel small band gap double perovskites comprising of silver and thallium: A DFT insight into structural, optoelectronic, and thermoelectric properties.  https://arxiv.org/abs/2204.12123.
  8. Jasmine Wakini, Carolyne Songa, Stephen Chege, Felix O. Saouma, Elica Wabululu, P.W.O Nyawere, Victor Odari, James Sifuna, & George S. Manyali. (2022). Low Born effective Charges, High Covalency and Strong Optical Activity in X32+Bi3−N3− (X=Ca,Sr,Ba) inverse-perovskites. arXiv:2203.00359 [cond-mat.mtrl-sci].
  9. Chege, S., Ning’i, P., Sifuna, J., & Amolo, G. O. (2020). Origin of band inversion in topological Bi2Se3. AIP Advances, 10(9), 095018.
  10. Sifuna, J., García-Fernández, P., Manyali, G. S., Amolo, G., & Junquera, J. (2020). First-principles study of two-dimensional electron and hole gases at the head-to-head and tail-to-tail 180∘ domain walls in PbTiO3 ferroelectric thin films. Physical Review B, 101(17), 174114.
  11. Patrick Ning’i, Stephen Chege, James Sifuna & George Amolo. (2020). Interplay of lattice distortion
    and bands near the Fermi level in ATiO3 (A=Ca, Sr, Ba). arXiv:2009.02529v1[cond-mat.mtrl-sci].
  12. Sifuna, J., García-Fernández, P., Manyali, G., Amolo, G., & Junquera, J. (2020). Comparison of band -fitting and Wannier-based model construction for WSe2. MRS Advances, 5(44), 2281-2290.
  13. Sifuna, J., Manyali, G. S., Wabululu, E., Songa, C., Otieno, A., & Sironik, S. (2020). Ab initio study on Quasi-Binary Acetonitriletriide Sr3[C2N]2. arXiv preprint arXiv:2001.01488.
  14. Manyali, G. S., & Sifuna, J. (2019). Low compressible β-BP3N6. AIP Advances, 9(12), 125029.
  15. Mukasia, A., Manyali, G. S., Barasa, H., & Sifuna, J. (2019). Thermoelectric Properties of Zn-doped CdO. Journal of Materials Science Research and Reviews, 1-7.
  16. Sifuna, J., Manyali, G., Sakwa, T., & Manasse, K. (2017). Structural and Mechanical Properties of Bulk
    Scandium Trifluoride Investigated by First-Principles Calculations, Journal of Multidisciplinary Engineering Science and Technology (JMEST), Vol. 4 Issue 2, 6663-6668.
  17. Otimo, S., Sakwa, T., Ayodo, Y. K., & Sifuna, J. (2017). Quantum Phase Transition: Intra and Inter-Band Interaction on D-Wave Superconductivity, World Journal of Applied Physics. Vol. 1, No. 2, 2016, pp. 67-82.

  18. Sifuna, J., Manyali, G., Sakwa, T., & Mukasia, A. (2016). Computer Modeling for Science, Technology,
    Engineering and Mathematics Curriculum in Kenya: A Simulation-Based Approach to Science Education, Science Journal of Education. Vol. 4, No. 1, 2016