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pubs.html
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CTYPE html>
<html>
<head>
<style>
.venue { font-style: italic; }
</style>
</head>
<body>
<ul>
<li>
<span class="authors">
Wei Li, Mika Fukunishi, Benjamin J Morgan, Olaf J Borkiewicz, Val{\'e}rie Pralong, Antoine Maignan, Henri Groult, Shinichi Komaba, and Damien Dambournet.
</span>
<span class="title">
The electrochemical storage mechanism in oxy-hydroxyfluorinated anatase for sodium-ion batteries.
</span>
<span class="venuetype"></span><span class="venue">Inorganic Chemistry Frontiers 5(5)</span>,
<span class="date">
2018.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Jiwei Ma, Wei Li, Benjamin J Morgan, Jolanta Swiatowska, Rita Baddour-Hadjean, Monique Body, Christophe Legein, Olaf J Borkiewicz, Sandrine Leclerc, Henri Groult, and others.
</span>
<span class="title">
Lithium Intercalation in Anatase Titanium Vacancies and the Role of Local Anionic Environment.
</span>
<span class="venuetype"></span><span class="venue">Chemistry of Materials 30(9)</span>,
<span class="date">
2018.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Conn O’Rourke and Benjamin J Morgan.
</span>
<span class="title">
Interfacial Strain Effects on Lithium Diffusion Pathways in the Spinel Solid Electrolyte Li-Doped MgAl2O4.
</span>
<span class="venuetype"></span><span class="venue">Physical Review Materials</span>,
<span class="date">
2018.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Pranab Kumar Das, Jagoda S{\l}awi{\'n}ska, Ivana Vobornik, Jun Fujii, Anna Regoutz, Juhan M Kahk, David O Scanlon, Benjamin J Morgan, Cormac McGuinness, Evgeny Plekhanov, and others.
</span>
<span class="title">
Role of spin-orbit coupling in the electronic structure of Ir O 2.
</span>
<span class="venuetype"></span><span class="venue">Physical Review Materials 2(6)</span>,
<span class="date">
2018.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Andrew R McCluskey, Benjamin J Morgan, Karen J Edler, and Stephen C Parker.
</span>
<span class="title">
pylj: A teaching tool for classical atomistic simulation.
</span>
<span class="venuetype"></span><span class="venue">Journal of Open Source Education 1(2)</span>,
<span class="date">
2018.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Jiwei Ma, Toshinari Koketsu, Benjamin J Morgan, Christophe Legein, Monique Body, Peter Strasser, and Damien Dambournet.
</span>
<span class="title">
Controlled hydroxy-fluorination reaction of anatase to promote Mg2+ mobility in rechargeable magnesium batteries.
</span>
<span class="venuetype"></span><span class="venue">Chemical Communications 54(72)</span>,
<span class="date">
2018.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Marvin A Kraft, Saneyuki Ohno, Tatiana Zinkevich, Raimund Koerver, Sean P Culver, Till Fuchs, Anatoliy Senyshyn, Sylvio Indris, Benjamin J Morgan, and Wolfgang G Zeier.
</span>
<span class="title">
Inducing high ionic conductivity in the lithium superionic argyrodites Li6+ xP1-xGexS5I for all-solid-state batteries.
</span>
<span class="venuetype"></span><span class="venue">Journal of the American Chemical Society</span>,
<span class="date">
2018.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Lucy D Whalley, Jarvist M Frost, Benjamin J Morgan, and Aron Walsh.
</span>
<span class="title">
Impact of non-parabolic electronic band structure on the optical and transport properties of photovoltaic materials.
</span>
<span class="venuetype"></span><span class="venue">arXiv preprint arXiv:1811.02281</span>,
<span class="date">
2018.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Daniel Fritsch, Benjamin J Morgan, and Aron Walsh.
</span>
<span class="title">
Self-consistent hybrid functional calculations: implications for structural, electronic, and optical properties of oxide semiconductors.
</span>
<span class="venuetype"></span><span class="venue">Nanoscale research letters 12(1)</span>,
<span class="date">
2017.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Wei Li, Mika Fukunishi, Benjamin J Morgan, Olaf J Borkiewicz, Karena W Chapman, Val{\'e}rie Pralong, Antoine Maignan, Oleg I Lebedev, Jiwei Ma, Henri Groult, and others.
</span>
<span class="title">
A reversible phase transition for sodium insertion in anatase TiO2.
</span>
<span class="venuetype"></span><span class="venue">Chemistry of Materials 29(4)</span>,
<span class="date">
2017.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Benjamin J. Morgan.
</span>
<span class="title">
lattice\_mc: A Python Lattice-Gas Monte Carlo Module.
</span>
<span class="venuetype"></span><span class="venue">The Journal of Open Source Software 2(13)</span>,
<span class="date">
2017.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Benjamin J Morgan.
</span>
<span class="title">
Lattice-geometry Effects in Garnet Solid Electrolytes: a Lattice-Gas Monte Carlo Simulation Study.
</span>
<span class="venuetype"></span><span class="venue">Royal Society Open Science 4(11)</span>,
<span class="date">
2017.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Toshinari Koketsu, Jiwei Ma, Benjamin J Morgan, Monique Body, Christophe Legein, Walid Dachraoui, Mattia Giannini, Arnaud Demorti{\`e}re, Mathieu Salanne, Fran{\c{c}}ois Dardoize, and others.
</span>
<span class="title">
Reversible magnesium and aluminium ions insertion in cation-deficient anatase TiO2.
</span>
<span class="venuetype"></span><span class="venue">Nature materials 16(11)</span>,
<span class="date">
2017.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Benjamin J. Morgan.
</span>
<span class="title">
bsym: A Basic Symmetry Module.
</span>
<span class="venuetype"></span><span class="venue">Journal of Open Source Software</span>,
<span class="date">
2017.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
BJ Morgan.
</span>
<span class="title">
DFT Data Analysis: Intercalation of X=(Li, Na, Mg, Ca, Al) into (F/OH)-substituted anatase TiO 2.
</span>
<span class="venuetype"></span><span class="venue">Zenodo</span>,
<span class="date">
2017.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
BJ Morgan.
</span>
<span class="title">
DFT dataset: X=(Li, Na, Ca, Mg, Al) Intercalation into (F/OH)-Substituted Anatase TiO2.
</span>
<span class="venuetype"></span><span class="venue">University of Bath Data Archive</span>,
<span class="date">
2017.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Mario Burbano, Dany Carlier, Florent Boucher, Benjamin J Morgan, and Mathieu Salanne.
</span>
<span class="title">
Sparse cyclic excitations explain the low ionic conductivity of stoichiometric Li7La3Zr2O12.
</span>
<span class="venuetype"></span><span class="venue">Physical review letters 116(13)</span>,
<span class="date">
2016.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Beatriz Lopez-Bermudez, Wolfgang G Zeier, Shiliang Zhou, Anna J Lehner, Jerry Hu, David O Scanlon, Benjamin J Morgan, and Brent C Melot.
</span>
<span class="title">
Lithium-ion conductivity in Li6Y(BO3)3: a thermally and electrochemically robust solid electrolyte.
</span>
<span class="venuetype"></span><span class="venue">Journal of Materials Chemistry A 4(18)</span>,
<span class="date">
2016.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Benjamin J Morgan.
</span>
<span class="title">
Two Dimensional Nanosystems.
</span>
<span class="venuetype"></span><span class="venue">Computational Modelling of Inorganic Nanomaterials; Bromley, ST, Zwijnenberg, MA, Eds</span>,
<span class="date">
2016.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Shiliang Zhou, Gözde Barim, Benjamin J Morgan, Brent C Melot, and Richard L Brutchey.
</span>
<span class="title">
Influence of rotational distortions on Li+-and Na+-intercalation in anti-NASICON Fe2(MoO4)3.
</span>
<span class="venuetype"></span><span class="venue">Chemistry of Materials 28(12)</span>,
<span class="date">
2016.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
NF Quackenbush, H Paik, MJ Wahila, S Sallis, ME Holtz, X Huang, A Ganose, BJ Morgan, David O Scanlon, Y Gu, and others.
</span>
<span class="title">
Stability of the M2 phase of vanadium dioxide induced by coherent epitaxial strain.
</span>
<span class="venuetype"></span><span class="venue">Physical Review B 94(8)</span>,
<span class="date">
2016.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Benjamin J Morgan, Javier Carrasco, and Gilberto Teobaldi.
</span>
<span class="title">
Variation in surface energy and reduction drive of a metal oxide lithium-ion anode with stoichiometry: a DFT study of lithium titanate spinel surfaces.
</span>
<span class="venuetype"></span><span class="venue">Journal of Materials Chemistry A 4(43)</span>,
<span class="date">
2016.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Stephan L Koch, Benjamin J Morgan, Stefano Passerini, and Gilberto Teobaldi.
</span>
<span class="title">
Density functional theory screening of gas-treatment strategies for stabilization of high energy-density lithium metal anodes.
</span>
<span class="venuetype"></span><span class="venue">Journal of Power Sources</span>,
<span class="date">
2015.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
JM Kahk, DL Sheridan, AB Kehoe, DO Scanlon, BJ Morgan, GW Watson, and DJ Payne.
</span>
<span class="title">
The electronic structure of silver orthophosphate: experiment and theory.
</span>
<span class="venuetype"></span><span class="venue">Journal of Materials Chemistry A 2(17)</span>,
<span class="date">
2014.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Benjamin J Morgan and Paul A Madden.
</span>
<span class="title">
Molecular dynamics simulation of ionic transport at coherent interfaces in fluorite heterostructures.
</span>
<span class="venuetype"></span><span class="venue">Physical Review B 89(5)</span>,
<span class="date">
2014.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Benjamin J Morgan and Paul A Madden.
</span>
<span class="title">
Relationships between atomic diffusion mechanisms and ensemble transport coefficients in crystalline polymorphs.
</span>
<span class="venuetype"></span><span class="venue">Physical review letters 112(14)</span>,
<span class="date">
2014.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
JM Kahk, CG Poll, FE Oropeza, JM Ablett, D C{\'e}olin, JP Rueff, S Agrestini, Y Utsumi, KD Tsuei, YF Liao, and others.
</span>
<span class="title">
Understanding the Electronic Structure of IrO 2 Using Hard-X-ray Photoelectron Spectroscopy and Density-Functional Theory.
</span>
<span class="venuetype"></span><span class="venue">Physical review letters 112(11)</span>,
<span class="date">
2014.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Patrick RL Keating, David O Scanlon, Benjamin J Morgan, Natasha M Galea, and Graeme W Watson.
</span>
<span class="title">
Analysis of intrinsic defects in CeO2 using a Koopmans-like GGA+ U approach.
</span>
<span class="venuetype"></span><span class="venue">The Journal of Physical Chemistry C 116(3)</span>,
<span class="date">
2012.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Benjamin J Morgan and Graeme W Watson.
</span>
<span class="title">
Correction to “Intrinsic n-type Defect Formation in TiO2: A Comparison of Rutile and Anatase from GGA+ U Calculations”.
</span>
<span class="venuetype"></span><span class="venue">The Journal of Physical Chemistry C 116(12)</span>,
<span class="date">
2012.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
BJ Morgan and PA Madden.
</span>
<span class="title">
Absence of a space-charge-derived enhancement of ionic conductivity in $\beta$| $\gamma$-heterostructured 7H-and 9R-AgI.
</span>
<span class="venuetype"></span><span class="venue">Journal of Physics: Condensed Matter 24(27)</span>,
<span class="date">
2012.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Benjamin J Morgan and Paul A Madden.
</span>
<span class="title">
Lithium intercalation into TiO 2 (B): a comparison of LDA, GGA, and GGA+ U density functional calculations.
</span>
<span class="venuetype"></span><span class="venue">Physical Review B 86(3)</span>,
<span class="date">
2012.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
David O Scanlon, Benjamin J Morgan, and Graeme W Watson.
</span>
<span class="title">
The origin of the enhanced oxygen storage capacity of Ce 1- x (Pd/Pt) x O 2.
</span>
<span class="venuetype"></span><span class="venue">Physical Chemistry Chemical Physics 13(10)</span>,
<span class="date">
2011.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Benjamin J Morgan, David O Scanlon, and Graeme W Watson.
</span>
<span class="title">
Comment on “Generalized Gradient Approximation+ U Study for Metallization Mechanism of Niobium-Doped Anatase Titanium Dioxide”.
</span>
<span class="venuetype"></span><span class="venue">Japanese Journal of Applied Physics 50(6)</span>,
<span class="date">
2011.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Benjamin John Morgan and Graeme William Watson.
</span>
<span class="title">
The Role of Lithium Ordering in the Li x TiO 2 Anatase → Titanate Phase Transition.
</span>
<span class="venuetype"></span><span class="venue">The Journal of Physical Chemistry Letters</span>,
<span class="date">
2011.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Benjamin J Morgan and Paul A Madden.
</span>
<span class="title">
Effects of Lattice Polarity on Interfacial Space Charges and Defect Disorder in Ionically Conducting AgI Heterostructures.
</span>
<span class="venuetype"></span><span class="venue">Physical Review Letters 107(20)</span>,
<span class="date">
2011.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
KG Godinho, BJ Morgan, JP Allen, DO Scanlon, and GW Watson.
</span>
<span class="title">
Chemical bonding in copper-based transparent conducting oxides: CuMO2 (M= In, Ga, Sc).
</span>
<span class="venuetype"></span><span class="venue">Journal of Physics: Condensed Matter 23(33)</span>,
<span class="date">
2011.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Benjamin J Morgan and Graeme W Watson.
</span>
<span class="title">
Intrinsic n-type Defect Formation in TiO2: A Comparison of Rutile and Anatase from GGA+ U Calculations.
</span>
<span class="venuetype"></span><span class="venue">The Journal of Physical Chemistry C 114(5)</span>,
<span class="date">
2010.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
David O Scanlon, Kate G Godinho, Benjamin J Morgan, and Graeme W Watson.
</span>
<span class="title">
Understanding conductivity anomalies in Cu-based delafossite transparent conducting oxides: Theoretical insights.
</span>
<span class="venuetype"></span><span class="venue">The Journal of chemical physics</span>,
<span class="date">
2010.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Benjamin J Morgan and Graeme W Watson.
</span>
<span class="title">
GGA+ U description of lithium intercalation into anatase TiO2.
</span>
<span class="venuetype"></span><span class="venue">Physical Review B 82(14)</span>,
<span class="date">
2010.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Benjamin J Morgan.
</span>
<span class="title">
First-principles study of epitaxial strain as a method of B 4→ B C T stabilization in ZnO, ZnS, and CdS.
</span>
<span class="venuetype"></span><span class="venue">Physical Review B 82(15)</span>,
<span class="date">
2010.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
David O Scanlon, Benjamin J Morgan, Graeme W Watson, and Aron Walsh.
</span>
<span class="title">
Acceptor Levels in p-Type Cu2O: Rationalizing Theory and Experiment.
</span>
<span class="venuetype"></span><span class="venue">Physical Review Letters 103(9)</span>,
<span class="date">
2009.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
David O Scanlon, Aron Walsh, Benjamin J Morgan, Graeme W Watson, David J Payne, and Russell G Egdell.
</span>
<span class="title">
Effect of Cr substitution on the electronic structure of CuAl1-xCrO2.
</span>
<span class="venuetype"></span><span class="venue">Physical Review B 79(3)</span>,
<span class="date">
2009.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Benjamin J Morgan and Graeme W Watson.
</span>
<span class="title">
Polaronic trapping of electrons and holes by native defects in anatase TiO2.
</span>
<span class="venuetype"></span><span class="venue">Physical Review B 80(23)</span>,
<span class="date">
2009.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Benjamin J Morgan, David O Scanlon, and Graeme W Watson.
</span>
<span class="title">
Small polarons in Nb-and Ta-doped rutile and anatase TiO2.
</span>
<span class="venuetype"></span><span class="venue">J. Mater. Chem. 19(29)</span>,
<span class="date">
2009.
</span>
<span class="links">
</span>
</li>
<li>
<span class="authors">
Benjamin J Morgan and Graeme W Watson.
</span>
<span class="title">
A Density Functional Theory+ U Study of Oxygen Vacancy Formation at the (110),(100),(101), and (001) Surfaces of Rutile TiO2.
</span>
<span class="venuetype"></span><span class="venue">The Journal of Physical Chemistry C 113(17)</span>,
<span class="date">
2009.
</span>
<span class="links">
</span>
</li>