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Research Output

2020

Atomic Insights into Aluminium-Ion Insertion in Defective Anatase for Batteries

Legein, C., Morgan, B., Fayon, F., Koketsu, T., Ma, J., Body, M., Sarou-Kanian, V., Wei, X., Heggen, M., Borkiewicz, O., Strasser, P. & Dambournet, D., 10 Jul 2020, In : Angewandte Chemie.

Research output: Contribution to journalArticle

Chemical Trends in the Lattice Thermal Conductivity of Li(Ni, Mn, Co)O2 (NMC) Battery Cathodes

Yang, H., Savory, C., Morgan, B., Scanlon, D., Skelton, J. & Walsh, A., 8 Sep 2020, In : Chemistry of Materials. 32, 17, p. 7542-7550 9 p.

Research output: Contribution to journalArticle

Descriptors for Electron and Hole Charge Carriers in Metal Oxides

Davies, D., Savory, C., Frost, J. M., Scanlon, D. O., Morgan, B. & Walsh, A., 16 Jan 2020, In : Journal of Physical Chemistry Letters. 11, 2, p. 438-444 7 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)

Exploiting Cationic Vacancies for Increased Energy Densities in Dual-Ion Batteries

Koketsu, T., Ma, J., Morgan, B., Body, M., Legein, C., Goddard, P., Borkiewicz, O., Strasser, P. & Dambournet, D., 31 Mar 2020, In : Energy Storage Materials. 25, p. 154-163

Research output: Contribution to journalArticle

Open Access
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4 Citations (Scopus)

Native Defects and their Doping Response in the Lithium Solid Electrolyte Li7La3Zr2O12

Squires, A., Scanlon, D. O. & Morgan, B., 10 Mar 2020, In : Chemistry of Materials. 32, 5, p. 1876-1886 11 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)
2019

Accelerated optimization of transparent, amorphous zinc-tin-oxide thin films for optoelectronic applications

Wahila, M. J., Lebens-Higgins, Z. W., Butler, K., Fritsch, D., Treharne, R. E., Palgrave, R. G., Woicik, J. C., Morgan, B., Walsh, A. & Piper, L. F. J., 1 Feb 2019, In : APL Materials. 7, 2, 022509.

Research output: Contribution to journalArticle

Open Access
File
6 Citations (Scopus)
118 Downloads (Pure)

An introduction to classical molecular dynamics simulation for experimental scattering users

Mccluskey, A., Grant, R., Symington, A., Snow, T., Doutch, J., Morgan, B., Parker, S. & Edler, K., 1 Jun 2019, In : Journal of Applied Crystallography. 52, 3, p. 665-668 4 p.

Research output: Contribution to journalArticle

Open Access
9 Downloads (Pure)

crystal-torture: A Crystal Tortuosity Module

O'Rourke, C. & Morgan, B., 24 Jun 2019, In : The Journal of Open Source Software. 4, 38, p. 1-4 4 p., 1306.

Research output: Contribution to journalArticle

Open Access
File
68 Downloads (Pure)

Highly Anisotropic Thermal Transport in LiCoO2

Yang, H., Yang, J-Y., Savory, C., Skelton, J., Morgan, B., Scanlon, D. O. & Walsh, A., 19 Sep 2019, In : Journal of Physical Chemistry Letters. 10, 18, p. 5552-5556 5 p.

Research output: Contribution to journalArticle

Open Access
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6 Citations (Scopus)
66 Downloads (Pure)

Impact of Anion Vacancies on the Local and Electronic Structures of Iron-Based Oxyfluoride Electrodes

Burbano, M., Duttine, M., Morgan, B., Borkiewicz, O., Chapman, K., Wattiaux, A., Groult, H., Salanne, M. & Dambournet, D., 3 Jan 2019, In : Journal of Physical Chemistry Letters. 10, 1, p. 107-112 6 p.

Research output: Contribution to journalArticle

Open Access
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6 Citations (Scopus)
33 Downloads (Pure)

Impact of non-parabolic electronic band structure on the optical and transport properties of photovoltaic materials

Whalley, L. D., Frost, J., Morgan, B. & Walsh, A., 26 Feb 2019, In : Physical Review B : Condensed Matter and Materials Physics. 99, 8, p. 1-11 11 p., 085207.

Research output: Contribution to journalArticle

Open Access
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15 Citations (Scopus)
78 Downloads (Pure)

pyscses: a PYthon Space-Charge Site-Explicit Solver

Wellock, G. & Morgan, B., 20 Mar 2019, In : The Journal of Open Source Software.

Research output: Contribution to journalArticle

Open Access
2018

Combined Atomistic and Semi-Continuum Modelling of Nanoionic Space Charge Regions

Wellock, G., Statham, J., Molinari, M., Parker, S. & Morgan, B., 17 Jun 2018.

Research output: Contribution to conferencePoster

File
28 Downloads (Pure)

Combined DFT and Semi-Continuum Modelling of Space Charge Regions in Li3OCl Solid Electrolytes

Wellock, G., Dean, J., Dawson, J., Canepa, P., Islam, M. & Morgan, B., 29 Nov 2018.

Research output: Contribution to conferencePoster

File
61 Downloads (Pure)

Controlled hydroxy-Fluorination Reaction of Anatase to Promote Mg2+ Mobility in Rechargeable Magnesium Batteries

Ma, J., Koketsu, T., Morgan, B., Legein, C., Body, M., Strasser, P. & Dambournet, D., 16 Sep 2018, In : Chemical Communications. 54, 72, p. 10080-10083 4 p.

Research output: Contribution to journalArticle

Open Access
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7 Citations (Scopus)
33 Downloads (Pure)

Inducing High Ionic Conductivity in the Lithium Superionic Argyrodites Li6+xP1-xGexS5I for All-Solid-State Batteries

Kraft, M., Ohni, S., Zinkevich, T., Koerver, R., Culver, S., Fuchs, T., Senyshyn, A., Indris, S., Morgan, B. & Zeier, W., 28 Nov 2018, In : Journal of the American Chemical Society. 140, 47, p. 16330-16339 10 p.

Research output: Contribution to journalArticle

Open Access
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71 Citations (Scopus)
252 Downloads (Pure)

Interfacial Strain Effects on Lithium Diffusion Pathways in the Spinel Solid Electrolyte Li-Doped MgAl2O4

O'Rourke, C. & Morgan, B., 17 Apr 2018, In : Physical Review Materials. 2, 4, p. 1-13 13 p., 045403.

Research output: Contribution to journalArticle

Open Access
5 Citations (Scopus)
25 Downloads (Pure)

Lithium Intercalation in Anatase Titanium Vacancies and the Role of Local Anionic Environment

Ma, J., Li, W., Morgan, B., Światowska, J., Baddour-Hadjean, R., Body, M., Legein, C., Borkiewicz, O., Leclerc, S., Groult, H., Lantelme, F., Laberty-Robert, C. & Dambournet, D., 8 May 2018, In : Chemistry of Materials. 30, 9, p. 3078–3089 12 p.

Research output: Contribution to journalArticle

Open Access
File
13 Citations (Scopus)
66 Downloads (Pure)

Modelling Defects in Battery Materials

Squires, A. & Morgan, B., 5 Mar 2018.

Research output: Contribution to conferencePoster

Modelling Point Defects in Lithium Garnets

Squires, A., Walker, A. & Morgan, B., 17 Jun 2018.

Research output: Contribution to conferencePoster

pylj: A teaching tool for classical simulation

Mccluskey, A., Morgan, B. & Parker, S., 5 Apr 2018.

Research output: Contribution to conferencePoster

pylj: A teaching tool for classical simulation

Mccluskey, A. R., Morgan, B. J., Edler, K. J. & Parker, S. C., 16 Jul 2018, In : The Journal of Open Source Education. 1, 2, 19.

Research output: Contribution to journalArticle

Open Access
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61 Downloads (Pure)

Role of Spin-Orbit Coupling in the Electronic Structure of IrO2

Das, P. K., Sławińska, J., Vorbornik, I., Fujii, J., Regoutz, A., Kahk, J. M., Scanlon, D. O., Morgan, B. J., McGuinness, C., Plekhanov, E., Di Sante, D., Huang, Y-S., Chen, R-S., Rossi, G., Picozzi, S., Branford, W. R., Panaccione, G. & Payne, D. J., 4 Jun 2018, In : Physical Review Materials. 2, 6, 7 p., 065001.

Research output: Contribution to journalArticle

Open Access
File
7 Citations (Scopus)
65 Downloads (Pure)

The electrochemical storage mechanism in oxy-hydroxyfluorinated anatase for sodium-ion batteries

Li, W., Fukunishi, M., Morgan, B. J., Borkiewicz, O. J., Pralong, V., Maignan, A., Groult, H., Komaba, S. & Dambournet, D., 1 May 2018, In : Inorganic Chemistry Frontiers. 5, 5, p. 1100-1106 7 p.

Research output: Contribution to journalArticle

Open Access
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1 Citation (Scopus)
66 Downloads (Pure)
2017

A Reversible Phase Transition for Sodium Insertion in Anatase TiO2

Li, W., Fukunishi, M., Morgan, B., Borkiewicz, O., Chapman, K., Pralong, V., Maignan, A., Lebedev, O., Ma, J., Groult, H., Komaba, S. & Dambournet, D., 28 Feb 2017, In : Chemistry of Materials. 29, 4, p. 1836-1844

Research output: Contribution to journalArticle

Open Access
File
37 Citations (Scopus)
284 Downloads (Pure)

bsym - A basic symmetry module

Morgan, B., 18 Aug 2017, In : The Journal of Open Source Software. 2, 16, 00307.

Research output: Contribution to journalArticle

Open Access

Computational Modelling of Point Defects in Lithium Garnets

Squires, A., Walker, A. & Morgan, B., 18 Dec 2017.

Research output: Contribution to conferencePoster

lattice_mc: A Python Lattice-Gas Monte Carlo Module

Morgan, B., 26 May 2017, In : The Journal of Open Source Software. 2, 13, 00247.

Research output: Contribution to journalArticle

Open Access
File
156 Downloads (Pure)
Open Access
File
16 Citations (Scopus)
48 Downloads (Pure)

Reversible magnesium and aluminium ions insertion in cation-deficient anatase TiO2

Koketsu, T., Ma, J., Morgan, B., Body, M., Legein, C., Dachraoui, W., Giannini, M., Demortiere, A., Salanne, M., Dardoize, F., Groult, H., Borkiewicz, O., Chapman, K., Strasser, P. & Dambournet, D., 1 Nov 2017, In : Nature Materials. 16, p. 1142-1148 7 p.

Research output: Contribution to journalArticle

Open Access
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136 Citations (Scopus)
381 Downloads (Pure)
Open Access
File
20 Citations (Scopus)
138 Downloads (Pure)
2016

Influence of rotational distortions on Li+- and Na+- intercalation in anti-NASICON Fe2(MoO4)3

Zhou, S., Barim, G., Morgan, B. J., Melot, B. C. & Brutchey, R. L., 28 Jun 2016, In : Chemistry of Materials. 28, 2, p. 4492-4500

Research output: Contribution to journalArticle

Open Access
File
22 Citations (Scopus)
166 Downloads (Pure)

Lithium-ion conductivity in Li6Y(BO3)3: a thermally and electrochemically robust solid electrolyte

Lopez-Bermuda, B., Zeier, W. G., Zhou, S., Lehner, A. J., Hu, J., Scanlon, D. O., Morgan, B. J. & Melot, B. C., 14 May 2016, In : Journal of Materials Chemistry A. 4, 18, p. 6972-6979

Research output: Contribution to journalArticle

Open Access
File
7 Citations (Scopus)
134 Downloads (Pure)

Sparse Cyclic Excitations Explain the Low Ionic Conductivity of Stoichiometric Li7La3Zr2O12

Burbano, M., Carlier, D., Boucher, F., Morgan, B. & Salanne, M., 30 Mar 2016, In : Physical Review Letters. 116, 5 p., 135901.

Research output: Contribution to journalLetter

Open Access
File
218 Downloads (Pure)

Sparse Cyclic Excitations Explain the Low Ionic Conductivity of Stoichiometric Li7La3Zr2 O12

Burbano, M., Carlier, D., Boucher, F., Morgan, B. J. & Salanne, M., 30 Mar 2016, In : Physical Review Letters. 116, 13, p. 1 - 6 6 p., 135901.

Research output: Contribution to journalArticle

28 Citations (Scopus)

The stability of the M2 phase of vanadium dioxide induced by coherent epitaxial strain

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. & 2 others, Schlom, D. A. & Piper, L. F. J., 5 Aug 2016, In : Physical Review B : Condensed Matter and Materials Physics. 94, 8, 085105.

Research output: Contribution to journalArticle

Open Access
File
27 Citations (Scopus)
131 Downloads (Pure)

Two-dimensional nanosystems

Morgan, B. J., 6 Apr 2016, Computational Modeling of Inorganic Nanomaterials. Bromley, S. & Zwijnenburg, M. (eds.). CRC Press, (Series in Materials Science and Engineering).

Research output: Chapter in Book/Report/Conference proceedingChapter

Open Access
File
4 Citations (Scopus)
187 Downloads (Pure)
2015

Density functional theory screening of gas-treatment strategies for stabilization of high energy-density lithium metal anodes

Koch, S., Morgan, B., Passerini, S. & Teobaldi, G., 20 Nov 2015, In : Journal of Power Sources. 296, p. 150-161 12 p.

Research output: Contribution to journalArticle

Open Access
File
30 Citations (Scopus)
190 Downloads (Pure)
2014

Molecular dynamics simulation of ionic transport at coherent interfaces in fluorite heterostructures

Morgan, B. J. & Madden, P. A., 18 Feb 2014, In : Physical Review B. 89, 5, 054304.

Research output: Contribution to journalArticle

Open Access
File
4 Citations (Scopus)
240 Downloads (Pure)

Relationships between atomic diffusion mechanisms and ensemble transport coefficients in crystalline polymorphs

Morgan, B. J. & Madden, P. A., 8 Apr 2014, In : Physical Review Letters. 112, 14, 145901.

Research output: Contribution to journalArticle

Open Access
File
16 Citations (Scopus)
231 Downloads (Pure)

The electronic structure of silver orthophosphate: Experiment and theory

Kahk, J. M., Sheridan, D. L., Kehoe, A. B., Scanlon, D. O., Morgan, B. J., Watson, G. W. & Payne, D. J., 1 Jan 2014, In : Journal of Materials Chemistry A. 2, 17, p. 6092-6099

Research output: Contribution to journalArticle

Open Access
File
13 Citations (Scopus)
160 Downloads (Pure)

Understanding the electronic structure of IrO2 using hard-X-ray photoelectron spectroscopy and density-functional theory

Kahk, J. M., Poll, C. G., Oropeza, F. E., Ablett, J. M., Céolin, D., Rueff, J., 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. & Payne, D. J., 17 Mar 2014, In : Physical Review Letters. 112, 11, 117601.

Research output: Contribution to journalArticle

58 Citations (Scopus)
2012

Absence of a space-charge-derived enhancement of ionic conductivity in β|γ- heterostructured 7H- and 9R-AgI

Morgan, B. J. & Madden, P. A., 11 Jul 2012, In : Journal of Physics-Condensed Matter. 24, 27, p. 275303

Research output: Contribution to journalArticle

7 Citations (Scopus)

Analysis of Intrinsic Defects in CeO2 using a Koopmans-Like GGA+U approach

Keating, P. R. L., Scanlon, D. O., Morgan, B. J., Galea, N. M. & Watson, G. W., 26 Jan 2012, In : Journal of Physical Chemistry C. 116, 3, p. 2443-2452

Research output: Contribution to journalArticle

108 Citations (Scopus)

Lithium intercalation into TiO2(B): A comparison of LDA, GGA, and GGA+U density functional calculations

Morgan, B. J. & Madden, P. A., 27 Jul 2012, In : Physical Review B. 86, 3, 035147.

Research output: Contribution to journalArticle

40 Citations (Scopus)
2011

Chemical bonding in copper-based transparent conducting oxides

Godinho, K. G., Morgan, B. J., Allen, J. P., Scanlon, D. O. & Watson, G. W., 24 Aug 2011, In : Journal of Physics-Condensed Matter. 23, 33, p. 334201

Research output: Contribution to journalArticle

24 Citations (Scopus)

Comment on “Generalized Gradient Approximation + U Study for Metallization Mechanism of Niobium-Doped Anatase Titanium Dioxide”

Morgan, B. J., Scanlon, D. O. & Watson, G. W., 20 Jun 2011, In : Japanese Journal of Applied Physics. 50, 6, p. 069101

Research output: Contribution to journalArticle

8 Citations (Scopus)

Role of Lithium Ordering in the LixTiO2 Anatase → Titanate Phase Transition

Morgan, B. J. & Watson, G. W., 21 Jul 2011, In : Journal of Physical Chemistry Letters. 2, 14, p. 1657-1661

Research output: Contribution to journalArticle

32 Citations (Scopus)