Bonan Zhu Computational Materials Scientist at UCL


A up-to-date list of my publications can also be found on my Google Scholar page.


  1. Salzbrenner, P. T., Joo, S. H., Conway, L. J., Cooke, P. I. C., Zhu, B., Matraszek, M. P., Witt, W. C., & Pickard, C. J. (2023). Developments and Further Applications of Ephemeral Data Derived Potentials. arXiv.
  2. Li, D., Wang, H., Li, K., Zhu, B., Jiang, K., Backes, D., Veiga, L. S. I., Shi, J., Roy, P., Xiao, M., Chen, A., Jia, Q., Lee, T.-L., Dhesi, S. S., Scanlon, D. O., MacManus-Driscoll, J. L., van Aken, P. A., Zhang, K. H. L., & Li, W. (2023). Emergent and robust ferromagnetic-insulating state in highly strained ferroelastic LaCoO3 thin films. Nature Communications, 14(1), 3638.
  3. Cen, J., Zhu, B., & Scanlon, D. O. (2023). Exploring battery cathode materials in the Li-Ni-O phase diagrams using structure prediction. Journal of Physics: Energy, 5(3), 035005.
  4. Bosoni, E., Beal, L., Bercx, M., Blaha, P., Blügel, S., Bröder, J., Callsen, M., Cottenier, S., Degomme, A., Dikan, V., Eimre, K., Flage-Larsen, E., Fornari, M., Garcia, A., Genovese, L., Giantomassi, M., Huber, S. P., Janssen, H., Kastlunger, G., … Pizzi, G. (2023). How to verify the precision of density-functional-theory implementations via reproducible and universal workflows. arXiv.
  5. de h-Óra, M., Nicolenco, A., Monalisha, P., Maity, T., Zhu, B., Lee, S., Sun, Z., Sort, J., & MacManus-Driscoll, J. (2023). Highly cyclable voltage control of magnetism in cobalt ferrite nanopillars for memory and neuromorphic applications. APL Materials, 11(5), 051105.
  6. Grosso, B. F., Davies, D. W., Zhu, B., Walsh, A., & Scanlon, D. O. (2023). Accessible Chemical Space for Metal Nitride Perovskites. arXiv.
  7. Cen, J., Zhu, B., R. Kavanagh, S., G. Squires, A., & O. Scanlon, D. (2023). Cation disorder dominates the defect chemistry of high-voltage LiMn 1.5 Ni 0.5 O 4 (LMNO) spinel cathodes. Journal of Materials Chemistry A, 11(25), 13353–13370.


  1. Li, D., Zhu, B., Backes, D., Veiga, L. S. I., Lee, T.-L., Wang, H., He, Q., Roy, P., Zhang, J., Shi, J., Chen, A., van Aken, P. A., Jia, Q., Dhesi, S. S., Scanlon, D. O., Zhang, K. H. L., & Li, W. (2022). Manipulating the Metal-to-Insulator Transition and Magnetic Properties in Manganite Thin Films via Epitaxial Strain. Physical Review B, 105(16), 165426.
  2. Zhu, B., & Scanlon, D. O. (2022). Predicting Lithium Iron Oxysulfides for Battery Cathodes. ACS Applied Energy Materials, 5(1), 575–584.


  1. Zhu, B., Lu, Z., Pickard, C. J., & Scanlon, D. O. (2021). Accelerating Cathode Material Discovery through Ab Initio Random Structure Searching. APL Materials, 9(12), 121111.
  2. Booth, S. G., Nedoma, A. J., Anthonisamy, N. N., Baker, P. J., Boston, R., Bronstein, H., Clarke, S. J., Cussen, E. J., Daramalla, V., De Volder, M., Dutton, S. E., Falkowski, V., Fleck, N. A., Geddes, H. S., Gollapally, N., Goodwin, A. L., Griffin, J. M., Haworth, A. R., Hayward, M. A., … Cussen, S. A. (2021). Perspectives for next Generation Lithium-Ion Battery Cathode Materials. APL Materials, 9(10), 109201.
  3. Huber, S. P., Bosoni, E., Bercx, M., Bröder, J., Degomme, A., Dikan, V., Eimre, K., Flage-Larsen, E., Garcia, A., Genovese, L., Gresch, D., Johnston, C., Petretto, G., Poncé, S., Rignanese, G.-M., Sewell, C. J., Smit, B., Tseplyaev, V., Uhrin, M., … Pizzi, G. (2021). Common Workflows for Computing Material Properties Using Different Quantum Engines. Npj Computational Materials, 7(1), 1–12.
  4. Tappan, B. A., Zhu, B., Cottingham, P., Mecklenburg, M., Scanlon, D. O., & Brutchey, R. L. (2021). Crystal Structure of Colloidally Prepared Metastable Ag2Se Nanocrystals. Nano Letters, 21(13), 5881–5887.
  5. Lu, Z., Zhu, B., Shires, B. W. B., Scanlon, D. O., & Pickard, C. J. (2021). Ab Initio Random Structure Searching for Battery Cathode Materials. The Journal of Chemical Physics, 154(17), 174111.
  6. Goodall, R. E. A., Zhu, B., MacManus-Driscoll, J. L., & Lee, A. A. (2021). Materials Informatics Reveals Unexplored Structure Space in Cuprate Superconductors. Advanced Functional Materials, 31(52), 2104696.


  1. Di Martino, G., Demetriadou, A., Li, W., Kos, D., Zhu, B., Wang, X., de Nijs, B., Wang, H., MacManus-Driscoll, J., & Baumberg, J. J. (2020). Real-Time in Situ Optical Tracking of Oxygen Vacancy Migration in Memristors. Nature Electronics, 3(11), 687–693.
  2. Zhao, B., Lian, Y., Cui, L., Divitini, G., Kusch, G., Ruggeri, E., Auras, F., Li, W., Yang, D., Zhu, B., Oliver, R. A., MacManus-Driscoll, J. L., Stranks, S. D., Di, D., & Friend, R. H. (2020). Efficient Light-Emitting Diodes from Mixed-Dimensional Perovskites on a Fluoride Interface. Nature Electronics, 3(11), 704–710.
  3. Zhu, B., Johansen, V. E., Kamita, G., Guidetti, G., Bay, M. M., Parton, T. G., Frka-Petesic, B., & Vignolini, S. (2020). Hyperspectral Imaging of Photonic Cellulose Nanocrystal Films: Structure of Local Defects and Implications for Self-Assembly Pathways. ACS Nano, 14(11), 15361–15373.
  4. Hope, M. A., Zhang, B., Zhu, B., Halat, D. M., MacManus-Driscoll, J. L., & Grey, C. P. (2020). Revealing the Structure and Oxygen Transport at Interfaces in Complex Oxide Heterostructures via 17O NMR Spectroscopy. Chemistry of Materials, 32(18), 7921–7931.
  5. Cheng, B., Griffiths, R.-R., Wengert, S., Kunkel, C., Stenczel, T., Zhu, B., Deringer, V. L., Bernstein, N., Margraf, J. T., Reuter, K., & Csanyi, G. (2020). Mapping Materials and Molecules. Accounts of Chemical Research, 53(9), 1981–1991.
  6. Choi, E.-M., Maity, T., Kursumovic, A., Lu, P., Bi, Z., Yu, S., Park, Y., Zhu, B., Wu, R., Gopalan, V., Wang, H., & MacManus-Driscoll, J. L. (2020). Nanoengineering Room Temperature Ferroelectricity into Orthorhombic SmMnO 3 Films. Nature Communications, 11(1), 2207.
  7. Lin, Y., Choi, E.-M., Lu, P., Sun, X., Wu, R., Yun, C., Zhu, B., Wang, H., Li, W., Maity, T., & MacManus-Driscoll, J. (2020). Vertical Strain-Driven Antiferromagnetic to Ferromagnetic Phase Transition in EuTiO3 Nanocomposite Thin Films. ACS Applied Materials & Interfaces, 12(7), 8513–8521.
  8. Choi, E.-M., Zhu, B., Lu, P., Feighan, J., Sun, X., Wang, H., & MacManus-Driscoll, J. L. (2020). Magnetic Signatures of 120 K Superconductivity at Interfaces in La2CuO4+δ. Nanoscale, 12(5), 3157–3165.
  9. Li, W., Zhu, B., He, Q., Borisevich, A. Y., Yun, C., Wu, R., Lu, P., Qi, Z., Wang, Q., Chen, A., Wang, H., Cavill, S. A., Zhang, K. H. L., & MacManus-Driscoll, J. L. (2020). Interface Engineered Room-Temperature Ferromagnetic Insulating State in Ultrathin Manganite Films. Advanced Science, 7(1), 1901606.
  10. Li, W., Zhu, B., Zhu, R., Wang, Q., Lu, P., Sun, Y., Cafolla, C., Qi, Z., Chen, A., Gao, P., Wang, H., He, Q., Zhang, K. H. L., & MacManus-Driscoll, J. L. (2020). Atomic-Scale Control of Electronic Structure and Ferromagnetic Insulating State in Perovskite Oxide Superlattices by Long-Range Tuning of BO6 Octahedra. Advanced Functional Materials, 30(40), 2001984.


  1. Zhu, B., Schusteritsch, G., Lu, P., MacManus-Driscoll, J. L., & Pickard, C. J. (2019). Determining Interface Structures in Vertically Aligned Nanocomposite Films. APL Materials, 7(6), 061105.
  2. Choi, E.-M., Bernardo, A. D., Zhu, B., Lu, P., Alpern, H., Zhang, K. H. L., Shapira, T., Feighan, J., Sun, X., Robinson, J., Paltiel, Y., Millo, O., Wang, H., Jia, Q., & MacManus-Driscoll, J. L. (2019). 3D Strain-Induced Superconductivity in La2CuO4+δ Using a Simple Vertically Aligned Nanocomposite Approach. Science Advances, 5(4), eaav5532.


  1. Ghidini, M., Zhu, B., Mansell, R., Pellicelli, R., Lesaine, A., Moya, X., Crossley, S., Nair, B., Maccherozzi, F., Barnes, C. H. W., Cowburn, R. P., Dhesi, S. S., & Mathur, N. D. (2018). Voltage Control of Magnetic Single Domains in Ni Discs on Ferroelectric BaTiO3. Journal of Physics D: Applied Physics, 51(22), 224007.


  1. Romanov, A. S., Di, D., Yang, L., Fernandez-Cestau, J., Becker, C. R., James, C. E., Zhu, B., Linnolahti, M., Credgington, D., & Bochmann, M. (2016). Highly Photoluminescent Copper Carbene Complexes Based on Prompt Rather than Delayed Fluorescence. Chemical Communications, 52(38), 6379–6382.


  1. Ghidini, M., Lesaine, A., Zhu, B., Moya, X., Yan, W., Crossley, S., Nair, B., Mansell, R., Cowburn, R. P., Barnes, C. H. W., Kronast, F., Valencia, S., Maccherozzi, F., Dhesi, S. S., & Mathur, N. (2015). Magnetoelectric Imaging of Multiferroic Heterostructures (Presentation Recording). Spintronics VIII, 9551, 95511N.