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Bushra Anam Khalil

Post Doctoral Fellow

Mechanical Engineering

17 October 2023


  • Doctor of Philosophy (University of Auckland)

Research Interests

My research interest lies in the area of computational physics. I use density functional theory and ab-initio molecular dynamics simulations to determine the structure, electronic and thermodynamic properties of materials and nanomaterials for applications in electronic devices, gas sensors, and batteries.

My current research focuses on understanding the electromechanical properties of lead-free ferroelectric materials and the interaction of charged point defects and segregation energy at grain boundaries of these materials.

I have also worked on novel 2D metallic materials to understand the relationship between the electronic structure and properties and how this relates to the material's underlying system (size, shape, composition).

  • Material science and Engineering
  • Lead-free ferroelectric materials and ceramics
  • Defect chemistry in ferroelectric materials
  • Ferroelectric phase transformation

Recent Publications

  • Anam B. and Gaston N. (2021) Structural, Thermal, and Electronic Properties of Two-Dimensional Gallium Oxide (β-Ga2O3) from First-Principles Design. ChemPhysChem 22(22): 2362-2370.
  • Anam B. and Gaston N. (2021) Two-dimensional aluminium, gallium, and indium metallic crystals by first-principles design. Journal of physics. Condensed matter : an Institute of Physics journal 33(12)
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