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


Evans, M, Bergsma, J, Merkys, A, Andersen, C, Andersson, OB, Beltrán, D, Blokhin, E, Boland, TM, Balderas, RC, Choudhary, K, Díaz, AD, García, RD, Eckert, H, Eimre, K, Montero, MEF, Krajewski, AM, Mortensen, JJ, Duarte, JMN, Pietryga, J, Qi, J, Carrillo, FDJT, Vaitkus, A, Yu, J, Zettel, A, Castro, PBD, Carlsson, JM, Cerqueira, TFT, Divilov, S, Hajiyani, H, Hanke, F, Jose, K, Oses, C, Riebesell, J, Schmidt, J, Winston, D, Xie, C, Yang, X, Bonella, S, Botti, S, Curtarolo, S, Draxl, C, Fuentes-Cobas, LEE, Hospital, A, Liu, Z-K, Marques, MAL, Marzari, N, Morris, AJ, Ong, SP, Orozco, M, Persson, KA, Thygesen, KS, Wolverton, CM, Scheidgen, M, Toher, C, Conduit, G, Pizzi, G, Gražulis, S, Rignanese, G-M & Armiento, R 2024, 'Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange', Digital Discovery.

Xu, Y, Marrett, JM, Titi, HM, Darby, JP, Morris, A, Friscic, T & Arhangelskis, M 2023, 'Experimentally Validated Ab Initio Crystal Structure Prediction of Novel Metal–Organic Framework Materials', Journal of the American Chemical Society, vol. 145, no. 6, pp. 3515-3525.

Harper, AF, Monserrat, B & Morris, AJ 2023, 'Finite-temperature effects on the x-ray absorption spectra of crystalline alumina from first principles', AIP Advances, vol. 13, no. 5, 055015.

Julien, PA, Arhangelskis, M, Germann, LS, Etter, M, Dinnebier, RE, Morris, AJ & Friščić, T 2023, 'Illuminating milling mechanochemistry by tandem real-time fluorescence emission and Raman spectroscopy monitoring', Chemical Science, vol. 14, pp. 12121-12132.

Banerjee, H, Grey, CP & Morris, AJ 2023, 'Importance of electronic correlations in exploring the exotic phase diagram of layered LixMnO2', Physical Review B, vol. 108, no. 16, 165124.

Pitcairn, J, Iliceto, A, Cañadillas-Delgado, L, Fabelo, O, Liu, C, Balz, C, Weilhard, A, Argent, SP, Morris, A & Cliffe, MJ 2023, 'Low-Dimensional Metal–Organic Magnets as a Route toward the S = 2 Haldane Phase', Journal of the American Chemical Society, vol. 145, no. 3, pp. 1783-1792.

Harper, AF, Emge, SP, Magusin, PCMM, Grey, CP & Morris, A 2023, 'Modelling amorphous materials via a joint solid-state NMR and X-ray absorption spectroscopy and DFT approach: application to alumina', Chemical Science, vol. 14, no. 5, pp. 1155-1167.

Genreith-Schriever, AR, Banerjee, H, Menon, AS, Bassey, EN, Piper, LFJ, Grey, CP & Morris, AJ 2023, 'Oxygen hole formation controls stability in LiNiO2 cathodes', Joule, vol. 7, no. 7, pp. 1623-1640.

Szczuka, C, Karasulu, B, Groh, MF, Sayed, FN, Sherman, TJ, Bocarsly, JD, Vema, S, Menkin, S, Emge, SP, Morris, AJ & Grey, CP 2022, 'Forced Disorder in the Solid Solution Li3P-Li2S: A New Class of Fully Reduced Solid Electrolytes for Lithium Metal Anodes', Journal of the American Chemical Society, vol. 144, no. 36, pp. 16350-16365.

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.

Other contribution

Ghumra, A (ed.), Acil, N, Barker, J, Baziotis, C, Beltran Hernandez, A, Dai, D, Deakin, J, Dettmer, S, Fentham, D, Fontrodona-Bach, A, Hart-Villamil, R, Jenkins, B, Jia, X, Jones, AM, Morris, A, Murakami, A, Seymour, R, Da Silva Xavier, G, Smith, C, Tashev, S, Turner, J, Uche, EO, Xia, X & Zhong, J 2023, Birmingham Environment for Academic Research: Case studies volume 3. University of Birmingham.


Darby, JP, Harper, AF, Nelson, JR & Morris, AJ 2024 'Structure prediction of stable sodium germanides at 0 and 10 GPa' arXiv.

Pitcairn, J, Iliceto, A, Cañadillas-Delgado, L, Fabelo, O, Liu, C, Balz, C, Weilhard, A, Argent, SP, Morris, AJ & Cliffe, MJ 2023 'Low-dimensional metal-organic magnets as a route towards the S=2 Haldane phase' arXiv.

Banerjee, H, Grey, CP & Morris, AJ 2023 'The importance of electronic correlations in exploring the exotic phase diagram of layered LixMnO2' arXiv.

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