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Bennett Lab Theory and Simulation of Quantum Materials
Ameer Mustafa

Ameer Mustafa

PhD Student
School of Electrical and Electronic Engineering, NTU Singapore

Research Summary

My research is in theoretical and computational condensed matter physics, focused on the electronic, topological and quantum geometric properties of two-dimensional materials. I am particularly interested in how ferroelectricity and band topology emerge and interact in transition metal dichalcogenides and related van der Waals systems.
A central aim of my work is to make quantum geometric quantities such as the Berry curvature and quantum metric accessible at scales beyond conventional first-principles methods. To do this, I am interested in developing deep-learning Hamiltonians trained on density functional theory calculations, combined with automatic differentiation. This avoids the difficulties of Wannierizing large, entangled band manifolds and allows topological and geometric properties to be computed efficiently in complex structures. I also study sliding ferroelectricity in van der Waals bilayers. There I have developed minimal models describing how pressure tunes the energetics, polarization and coercive field, supported by first-principles calculations on hexagonal boron nitride.
Through this work, I aim to build both physical insight and practical computational tools that can help guide the design of next-generation low-dimensional electronic materials.

In Plain English

My research is about understanding materials that are only a few atoms thick, and predicting the unusual electronic behaviour they can show. These materials are made of stacked sheets, and small changes in how the layers sit on top of each other can completely change how they behave.
One thing I study is a hidden “geometry” in how electrons move through these materials. It controls effects that could be useful in future electronics; however, it is very slow and difficult to calculate. I am interested in developing machine learning models so that these properties can be predicted much faster.
I also study layered materials where sliding one layer slightly over another flips a built-in electrical switch. This could be used in ultra-thin memory devices. I use simple mathematical models and computer simulations to understand how squeezing the layers together changes how easily that switch flips.
Overall, my goal is to understand these new materials well enough to help design better, smaller and more energy-efficient electronic technologies.
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