Professor Andrew J Morris M.Phys, PhD

Dr Andrew Morris

School of Metallurgy and Materials
Professor of Computational Physics

Contact details

School of Metallurgy and Materials

Andrew Morris is a Professor of Computational Physics. His research group uses and develops quantum mechanical techniques for predicting the structure and properties of new materials using a computer. 

He is lead developer of the OptaDOS  computer programme - developed for predicting EELS and XANES spectra of materials from first principles calculations. Please visit the A. J. Morris Group website to find out more about his research.


PhD in Physics, University of Cambridge, UK, 2009
MPhys in Theoretical Physics, University of York, UK, 2006

Postgraduate supervision

Density-functional theory, battery applications, first principles modelling and spectroscopy.


Andrew’s current interest is in applying the AIRSS method to a range of different materials science problems, focussing mainly on lithium-ion batteries. "Trial and error" plays a large part in the discovery of new materials. From the initial idea, the material must be synthesised and categorised before it can be tested which is slow, difficult and expensive. High-throughput computation accelerates this process by suggesting then screening new materials, allowing us to ask "what if?" without the time and expense of manufacturing and categorizing samples. His group models Li-ion batteries at the atomic level and try to uncover new materials to increase their capacity.

He uses global search techniques such as AIRSS to predict the ground-state structure of materials. From the ground state his research group uses theoretical spectroscopy techniques to compare their results to experiment. As a junior developer of the electronic structure code CASTEP and a member of the UK Car-Parinello consortium, he develops tools for optics, electron-energy loss spectroscopy (EELS) and core-loss analysis through the OptaDOS code. He uses and modifies CASTEP-NMR to calculate the chemical shielding of battery materials in collaboration with experimentalists.



Recent publications


Ells, AW, Evans, ML, Groh, MF, Morris, A & Marbella, LE 2022, 'Phase transformations and phase segregation during potassiation of SnxPy anodes', Chemistry of Materials, vol. 34, no. 16, pp. 7460-7467.

Kashtiban, RJ, Burdanova, MG, Vasylenko, A, Wynn, J, Medeiros, PVC, Ramasse, Q, Morris, AJ, Quigley, D, Lloyd-Hughes, J & Sloan, J 2021, 'Linear and helical cesium iodide atomic chains in ultranarrow single-walled carbon nanotubes: impact on optical properties', ACS Nano, vol. 15, no. 8, pp. 13389-13398.

Andersen, CW, Armiento, R, Blokhin, E, Conduit, GJ, Dwaraknath, S, Fekete, Á, Gopakumar, A, Gražulis, S, Merkys, A, Mohamed, F, Oses, C, Pizzi, G, Rignanese, G-M, Scheidgen, M, Talirz, L, Toher, C, Winston, D, Aversa, R, Choudhary, K, Colinet, P, Curtarolo, S, Stefano, DD, Draxl, C, Er, S, Esters, M, Fornari, M, Giantomassi, M, Govoni, M, Hautier, G, Hegde, V, Huck, P, Huhs, G, Hummelshøj, J, Kariryaa, A, Kozinsky, B, Kumbhar, S, Liu, M, Marzari, N, Morris, AJ, Mostofi, A, Persson, KA, Petretto, G, Purcell, T, Ricci, F, Rose, F, Scheffler, M, Speckhard, D, Uhrin, M, Vaitkus, A, Villars, P, Waroquiers, D, Wolverton, C, Wu, M & Yang, X 2021, 'OPTIMADE, an API for exchanging materials data', Sci Data, vol. 8, no. 1, 217.

Darby, JP, Arhangelskis, M, Katsenis, AD, Marrett, JM, Friščić, T & Morris, AJ 2020, 'Ab Initio Prediction of Metal-Organic Framework Structures', Chemistry of Materials, vol. 32, no. 13, pp. 5835-5844.

Karasulu, B, Koçer, CP, Nelson, JR & Morris, AJ 2020, 'Ab initio Structure Prediction Methods for Battery Materials : A review of recent computational efforts to predict the atomic level structure and bonding in materials for rechargeable batteries', Johnson Matthey Technology Review, vol. 64, no. 2, pp. 103-118.

Karasulu, B, Emge, SP, Groh, MF, Grey, CP & Morris, AJ 2020, 'Al/Ga-doped Li7La3Zr2O12 Garnets as Li-ion solid-state battery electrolytes: atomistic insights into local coordination environments and their influence on 17O, 27Al, and 71Ga NMR spectra', Journal of the American Chemical Society, vol. 142, no. 6, pp. 3132-3148.

Harper, AF, Evans, ML & Morris, AJ 2020, 'Computational Investigation of Copper Phosphides as Conversion Anodes for Lithium-Ion Batteries', Chemistry of Materials, vol. 32, no. 15, pp. 6629–6639.

Koçer, CP, Griffith, KJ, Grey, CP & Morris, AJ 2020, 'Lithium Diffusion in Niobium Tungsten Oxide Shear Structures', Chemistry of Materials, vol. 32, no. 9, pp. 3980-3989.

Morris, A & Evans, ML 2020, 'Matador: a Python library for analysing, curating and performing high-throughput density-functional theory calculations', The Journal of Open Source Software, vol. 5, no. 54, 2563.

Ding, F, Griffith, KJ, Koçer, CP, Saballos, RJ, Wang, Y, Zhang, C, Nisbet, ML, Morris, AJ, Rondinelli, JM & Poeppelmeier, KR 2020, 'Multimodal Structure Solution with 19 F NMR Crystallography of Spin Singlet Molybdenum Oxyfluorides', Journal of the American Chemical Society, vol. 142, no. 28, pp. 12288-12298.

Koçer, CP, Griffith, KJ, Grey, CP & Morris, AJ 2019, 'Cation disorder and lithium insertion mechanism of Wadsley–Roth crystallographic shear phases from first principles', Journal of the American Chemical Society, vol. 141, no. 38, pp. 15121-15134.

Koçer, CP, Griffith, KJ, Grey, CP & Morris, AJ 2019, 'First-principles study of localized and delocalized electronic states in crystallographic shear phases of niobium oxide', Physical Review B, vol. 99, no. 7, 075151 .

Lisac, K, Topić, F, Arhangelskis, M, Cepić, S, Julien, PA, Nickels, CW, Morris, AJ, Friščić, T & Cinčić, D 2019, 'Halogen-bonded cocrystallization with phosphorus, arsenic and antimony acceptors', Nature Communications, vol. 10, no. 1, 61.

Titi, HM, Marrett, JM, Dayaker, G, Arhangelskis, M, Mottillo, C, Morris, AJ, Rachiero, GP, Friščić, T & Rogers, RD 2019, 'Hypergolic zeolitic imidazolate frameworks (ZIFs) as next-generation solid fuels: unlocking the latent energetic behavior of ZIFs', Science Advances, vol. 5, no. 4, eaav9044.


Harper, AF, Monserrat, B & Morris, AJ 2022 'Finite temperature effects on the X-ray absorption spectra of crystalline aluminas from first principles' arXiv.

View all publications in research portal