Department of Chemistry
 benjamin-morgan

Royal Society University Research Fellow

Wessex House 1.27

Email: b.j.morgan@bath.ac.uk

Tel: 6521

Personal webpage

 

Dr Benjamin Morgan

Profile

My research consists of development and application of techniques for modelling functional materials. My current focus is the transport of ions through solids, with the goal of explaining the factors that control performance of lithium-ion battery materials.

Research interests

  • Lithium-ion solid electrodes and electrolytes.
  • Theory of complex ionic transport in solids.
  • The behaviour of crystal defects at surfaces and solid–solid interfaces "nanoionic" phenomena.
  • Phase stability and polymorphism in nanostructured materials.

Publications

Morgan, B., 2017. lattice_mc: A Python Lattice-Gas Monte Carlo Module. The Journal of Open Source Software, 2 (13), 00247.

Li, W., Fukunishi, M., Morgan, B., Borkiewicz, O., Chapman, K., Pralong, V., Maignan, A., Lebedev, O., Ma, J., Groult, H., Komaba, S. and Dambournet, D., 2017. A Reversible Phase Transition for Sodium Insertion in Anatase TiO2. Chemistry of Materials, 29 (4), pp. 1836-1844.

Fritsch, D., Morgan, B. and Walsh, A., 2017. Self-consistent hybrid functional calculations:implications for structural, electronic, and optical properties of oxide semiconductors. Nanoscale Research Letters, 12 (1), 19.

Morgan, B. J., Carrasco, J. and Teobaldi, G., 2016. Variation in surface energy and reduction drive of a metal oxide lithium-ion anode with stoichiometry:a DFT study of lithium titanate spinel surfaces. Journal of Materials Chemistry A, 4 (43), pp. 17180-17192.

Quackenbush, N. F., Paik, H., Wahilla, M. J., Sallis, S., Holtz, M. E., Huang, X., Ganose, A. M., Morgan, B., Scanlon, D. O., Gu, Y., Xue, F., Chen, L.-Q., Sterbinsky, G. E., Schlueter, C., Lee, T.-L., Woicik, J. C., Guo, J.-H., Brock, J. D., Muller, D. A., Arena, D. A., Schlom, D. A. and Piper, L. F. J., 2016. The stability of the M2 phase of vanadium dioxide induced by coherent epitaxial strain. Physical Review B : Condensed Matter and Materials Physics, 94 (8), 085105.

Zhou, S., Barim, G., Morgan, B. J., Melot, B. C. and Brutchey, R. L., 2016. Influence of rotational distortions on Li+- and Na+- intercalation in anti-NASICON Fe2(MoO4)3. Chemistry of Materials, 28 (2), pp. 4492-4500.

Lopez-Bermuda, B., Zeier, W. G., Zhou, S., Lehner, A. J., Hu, J., Scanlon, D. O., Morgan, B. J. and Melot, B. C., 2016. Lithium-ion conductivity in Li6Y(BO3)3:a thermally and electrochemically robust solid electrolyte. Journal of Materials Chemistry A, 4 (18), pp. 6972-6979.

Morgan, B. J., 2016. Two-dimensional nanosystems. In: Bromley, S. and Zwijnenburg, M., eds. Computational Modeling of Inorganic Nanomaterials. CRC Press.

Burbano, M., Carlier, D., Boucher, F., Morgan, B. and Salanne, M., 2016. Sparse Cyclic Excitations Explain the Low Ionic Conductivity of Stoichiometric Li7La3Zr2O12. Physical Review Letters, 116, 135901.

Koch, S., Morgan, B., Passerini, S. and Teobaldi, G., 2015. Density functional theory screening of gas-treatment strategies for stabilization of high energy-density lithium metal anodes. Journal of Power Sources, 296, pp. 150-161.

Morgan, B. J. and Madden, P. A., 2014. Relationships between atomic diffusion mechanisms and ensemble transport coefficients in crystalline polymorphs. Physical Review Letters, 112 (14), 145901.

Kahk, J. M., Poll, C. G., Oropeza, F. E., Ablett, J. M., Céolin, D., Rueff, J.-p., Agrestini, S., Utsumi, Y., Tsuei, K. D., Liao, Y. F., Borgatti, F., Panaccione, G., Regoutz, A., Egdell, R. G., Morgan, B. J., Scanlon, D. O. and Payne, D. J., 2014. Understanding the electronic structure of IrO2 using hard-X-ray photoelectron spectroscopy and density-functional theory. Physical Review Letters, 112 (11), 117601.

Morgan, B. J. and Madden, P. A., 2014. Molecular dynamics simulation of ionic transport at coherent interfaces in fluorite heterostructures. Physical Review B, 89 (5), 054304.

Kahk, J. M., Sheridan, D. L., Kehoe, A. B., Scanlon, D. O., Morgan, B. J., Watson, G. W. and Payne, D. J., 2014. The electronic structure of silver orthophosphate:Experiment and theory. Journal of Materials Chemistry A, 2 (17), pp. 6092-6099.

Morgan, B. J. and Madden, P. A., 2012. Lithium intercalation into TiO2(B):A comparison of LDA, GGA, and GGA+U density functional calculations. Physical Review B, 86 (3), 035147.

Morgan, B. J. and Madden, P. A., 2012. Absence of a space-charge-derived enhancement of ionic conductivity in β|γ- heterostructured 7H- and 9R-AgI. Journal of Physics-Condensed Matter, 24 (27), p. 275303.

Keating, P. R. L., Scanlon, D. O., Morgan, B. J., Galea, N. M. and Watson, G. W., 2012. Analysis of Intrinsic Defects in CeO2 using a Koopmans-Like GGA+U approach. Journal of Physical Chemistry C, 116 (3), pp. 2443-2452.

Morgan, B. J. and Madden, P. A., 2011. Effects of Lattice Polarity on Interfacial Space Charges and Defect Disorder in Ionically Conducting AgI Heterostructures. Physical Review Letters, 107 (20), 206102.

Godinho, K. G., Morgan, B. J., Allen, J. P., Scanlon, D. O. and Watson, G. W., 2011. Chemical bonding in copper-based transparent conducting oxides. Journal of Physics-Condensed Matter, 23 (33), p. 334201.

Morgan, B. J. and Watson, G. W., 2011. Role of Lithium Ordering in the LixTiO2 Anatase → Titanate Phase Transition. Journal of Physical Chemistry Letters, 2 (14), pp. 1657-1661.

Morgan, B. J., Scanlon, D. O. and Watson, G. W., 2011. Comment on “Generalized Gradient Approximation + U Study for Metallization Mechanism of Niobium-Doped Anatase Titanium Dioxide”. Japanese Journal of Applied Physics, 50 (6), 069101.

Scanlon, D. O., Morgan, B. J. and Watson, G. W., 2011. The origin of the enhanced oxygen storage capacity of Ce1−x(Pd/Pt)xO2. Physical Chemistry Chemical Physics, 13 (10), p. 4279.

Morgan, B. J. and Watson, G. W., 2010. GGA+U description of lithium intercalation into anatase TiO2. Physical Review B, 82 (14), 144119.

Morgan, B. J., 2010. First-principles study of epitaxial strain as a method of B4→BCT stabilization in ZnO, ZnS, and CdS. Physical Review B, 82 (15), 153408.

Morgan, B. J. and Watson, G. W., 2010. Intrinsic n-type Defect Formation in TiO2:A Comparison of Rutile and Anatase from GGA+U Calculations. Journal of Physical Chemistry C, 114 (5), pp. 2321-2328.

Scanlon, D. O., Godinho, K. G., Morgan, B. J. and Watson, G. W., 2010. Understanding conductivity anomalies in CuI-based delafossite transparent conducting oxides. Journal of Chemical Physics, 132 (2), 024707.

Godinho, K. G., Carey, J. J., Morgan, B. J., Scanlon, D. O. and Watson, G. W., 2010. Understanding conductivity in SrCu2O2:Stability, geometry and electronic structure of intrinsic defects from first principles. Journal of Materials Chemistry, 20 (6), p. 1086.

Morgan, B. J. and Watson, G. W., 2009. Polaronic trapping of electrons and holes by native defects in anatase TiO2. Physical Review B, 80 (23).

Shin, D., Foord, J. S., Payne, D. J., Arnold, T., Aston, D. J., Egdell, R. G., Godinho, K. G., Scanlon, D. O., Morgan, B. J., Watson, G. W., Mugnier, E., Yaicle, C., Rougier, A., Colakerol, L., Glans, P. A., Piper, L. F. J. and Smith, K. E., 2009. Comparative study of bandwidths in copper delafossites from x-ray emission spectroscopy. Physical Review B, 80 (23).

Morgan, B., 2009. Preferential stability of the d-BCT phase in ZnO thin films. Physical Review B, 80 (17).

Scanlon, D., Morgan, B., Watson, G. and Walsh, A., 2009. Acceptor Levels in p-Type Cu2O: Rationalizing Theory and Experiment. Physical Review Letters, 103 (9), 096405.

Scanlon, D. O., Galea, N. M., Morgan, B. J. and Watson, G. W., 2009. Reactivity on the (110) Surface of Ceria:A GGA+U Study of Surface Reduction and the Adsorption of CO and NO2. Journal of Physical Chemistry C, 113 (25), pp. 11095-11103.

Galea, N. M., Scanlon, D. O., Morgan, B. J. and Watson, G. W., 2009. A GGA+U study of the reduction of ceria surfaces and their partial reoxidation through NO2 adsorption. Molecular Simulation, 35 (7), pp. 577-583.

Morgan, B. J. and Watson, G. W., 2009. A Density Functional Theory +U Study of Oxygen Vacancy Formation at the (110), (100), (101), and (001) Surfaces of Rutile TiO2. Journal of Physical Chemistry C, 113 (17), pp. 7322-7328.

Scanlon, D. O., Walsh, A., Morgan, B. J., Watson, G. J., Payne, D. J. and Egdell, R. G., 2009. Effect of Cr substitution on the electronic structure of CuAl1−xCrxO2. Physical Review B, 79 (3), 035101.

Scanlon, D. O., Walsh, A., Morgan, B. J. and Watson, G. W., 2009. Competing defect mechanisms and hydrogen adsorption on Li-Doped MgO low index surface:a DFT+U study. e-Journal of Surface Science and Nanotechnology, 7, pp. 395-404.

Scanlon, D. O., Morgan, B. J. and Watson, G. W., 2009. Modeling the polaronic nature of p-type defects in Cu2O:The failure of GGA and GGA+U. Journal of Chemical Physics, 131 (12), 124703.

Morgan, B. J., Scanlon, D. O. and Watson, G. W., 2009. Small polarons in Nb- and Ta-doped rutile and anatase TiO2. Journal of Materials Chemistry, 19 (29), pp. 5175-5178.

Morgan, B. J., Scanlon, D. O. and Watson, G. W., 2009. The use of the “+U” correction in describing defect states at metal oxide surfaces:oxygen vacancies on CeO2 and TiO2, and Li-doping of MgO. e-Journal of Surface Science and Nanotechnology, 7, pp. 389-394.

Arnold, T., Payne, D. J., Bourlange, A., Hu, J. P., Egdell, R. G., Piper, L. F. J., Colakerol, L., Masi, A., Glans, P. A., Learmonth, T., Smith, K. E., Guo, J., Scanlon, D. O., Walsh, A., Morgan, B. and Watson, G. W., 2009. X-ray spectroscopic study of the electronic structure of CuCrO(2). Physical Review B, 79 (7), 075102.

Morgan, B., 2008. Molecular dynamics simulation of the six- to four-coordinate pressure-driven transition in MX nanocrystals:Mechanistic consequences of Σ3 grain boundaries in the high-pressure starting structure. Physical Review B, 78 (2), 024110.

Scanlon, D. O., Walsh, A., Morgan, B. J. and Watson, G. W., 2008. An ab initio Study of Reduction of V2O5 through the Formation of Oxygen Vacancies and Li Intercalation. Journal of Physical Chemistry C, 112 (26), pp. 9903-9911.

This list was generated on Fri Jun 23 17:54:20 2017 IST.

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