Designing quantum materials from first principles
Bo Peng
Cambridge University
Quantum materials provide the basic building blocks for quantum hardware, but it remains challenging to design robust, tuneable and scalable material platforms. In this talk, I will present strategies for engineering quantum materials based on atomic and molecular building blocks using first principles calculations.
(1) Technical giants such as Microsoft are pursuing a way to build “topologically protected” quantum bits based on non-Abelian braiding using particles that do not naturally exit in Nature [1,2]. Instead, we show non-Abelian braiding of phonons – intrinsic atomic vibrations in any solids [3,4]. We find that topological phonons are ubiquitous in many materials [5] and predict experimental signatures for phonon braiding [3,4].
(2) Molecules provide more tuneable building blocks than atoms [6,7], which can self-assemble into larger structures [8,9] with richer structural behaviours [10] for practical quantum devices. Using pure-carbon fullerene molecules that were believed to be non-magnetic [11], we show that magnetism in this material family can be induced purely by symmetry [12]. We can then use this pure-carbon magnetic material to design various quantum platforms, based on experimentally synthesised monolayers [13,14], to realise exotic quantum phenomena such as ferromagnetic Chern insulators [15], antiferromagnetic spin chain [16], altermagnetism and quantum spin liquid [17], as well as magnetoelectrics where spins can be controlled by electric fields. The same design principles can be applied to other molecular networks such as metal-organic frameworks.
(3) If time allows, I will also discuss my ongoing research that combines both atomic and molecular building blocks. With this approach, we can unlock even more exciting applications such as portable quantum timekeeping, robust quantum sensing, and programmable quantum simulations. I will show our most recent work on endohedral fullerene systems to demonstrate this idea.
References:
[1] S. Gazibegovic, et al. Nature 548, 434 (2017) [Retracted].
[2] H. Zhang, et al. Nature 556, 74 (2018) [Retracted].
[3] BP*, A. Bouhon*, B. Monserrat* & R.-J. Slager*. Nature Communications 13, 423 (2022).
[4] BP*, A. Bouhon*, R.-J. Slager* & B. Monserrat*. Physical Review B 105, 085115 (2022).
[5] BP, Y. Hu, S. Murakami, T. Zhang* & B. Monserrat*. Science Advances 6, eabd1618 (2020).
[6] BP*. Journal of the American Chemical Society 144, 19921 (2022).
[7] J. Wu & BP*. Journal of the American Chemical Society 147, 1749 (2025).
[8] BP*. Nano Letters 23, 652 (2023).
[9] BP* & M. Pizzochero*. ACS Nano 19, 29637 (2025).
[10] A. Shaikh, J. Wu & BP*. Physical Review Letters 135, 126103 (2025).
[11] T. L. Makarova, et al. Nature 413, 716 (2001) [Retracted].
[12] J. Wu, L. W. Pingen, T. K. Dickens & BP*. arXiv:2508.18125.
[13] L. Hou, et al. Nature 606, 507 (2022).
[14] E. Meirzadeh, et al. Nature 613, 71 (2023).
[15] L. W. Pingen, J. Wu & BP*. arXiv:2508.19849. [Physical Review Letters, in revision]
[16] BP* & M. Pizzochero*. arXiv:2508.18849. [Nano Letters, in press]
[17] J. Wu, A. Sanders, R. Yuan & BP*. arXiv:2508.21056.
[2] H. Zhang, et al. Nature 556, 74 (2018) [Retracted].
[3] BP*, A. Bouhon*, B. Monserrat* & R.-J. Slager*. Nature Communications 13, 423 (2022).
[4] BP*, A. Bouhon*, R.-J. Slager* & B. Monserrat*. Physical Review B 105, 085115 (2022).
[5] BP, Y. Hu, S. Murakami, T. Zhang* & B. Monserrat*. Science Advances 6, eabd1618 (2020).
[6] BP*. Journal of the American Chemical Society 144, 19921 (2022).
[7] J. Wu & BP*. Journal of the American Chemical Society 147, 1749 (2025).
[8] BP*. Nano Letters 23, 652 (2023).
[9] BP* & M. Pizzochero*. ACS Nano 19, 29637 (2025).
[10] A. Shaikh, J. Wu & BP*. Physical Review Letters 135, 126103 (2025).
[11] T. L. Makarova, et al. Nature 413, 716 (2001) [Retracted].
[12] J. Wu, L. W. Pingen, T. K. Dickens & BP*. arXiv:2508.18125.
[13] L. Hou, et al. Nature 606, 507 (2022).
[14] E. Meirzadeh, et al. Nature 613, 71 (2023).
[15] L. W. Pingen, J. Wu & BP*. arXiv:2508.19849. [Physical Review Letters, in revision]
[16] BP* & M. Pizzochero*. arXiv:2508.18849. [Nano Letters, in press]
[17] J. Wu, A. Sanders, R. Yuan & BP*. arXiv:2508.21056.