If you made any changes in Pure these will be visible here soon.

Research Output 2004 2020

Filter
Article
2020

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

2019
3 Citations (Scopus)
64 Downloads (Pure)

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
Zinc oxide
Tin oxides
Optoelectronic devices
Oxide films
Indium
9 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
55 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

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., 24 Oct 2019, In : Energy Storage Materials.

Research output: Contribution to journalArticle

26 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

File
4 Citations (Scopus)
4 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
File
7 Citations (Scopus)
35 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
File

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
6 Citations (Scopus)
10 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
File
Fluorination
Intercalation
Titanium dioxide
Magnesium
Vacancies
31 Citations (Scopus)
195 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
File
4 Citations (Scopus)
25 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
solid electrolytes
spinel
interfacial tension
lithium
electrolytes
6 Citations (Scopus)
43 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
Intercalation
Titanium
Lithium
Titanium dioxide
Vacancies
48 Downloads (Pure)

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
File
5 Citations (Scopus)
49 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
electronic structure
orbits
Brillouin zones
Hall effect
critical point
1 Citation (Scopus)
34 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
File
Sodium
Ions
Vacancies
Titanium
Defects
2017
30 Citations (Scopus)
191 Downloads (Pure)

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
Titanium dioxide
Phase transitions
Sodium
Distribution functions
Ions

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
115 Downloads (Pure)

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
modules
gases
exclusion
simulation
interactions
11 Citations (Scopus)
34 Downloads (Pure)
Open Access
File
solid electrolytes
garnets
geometry
gases
ion currents
95 Citations (Scopus)
255 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
File
Aluminum
anatase
Titanium dioxide
Magnesium
Cations
12 Citations (Scopus)
94 Downloads (Pure)
Open Access
File
Electronic properties
Structural properties
Optical properties
functionals
optical properties
2016
17 Citations (Scopus)
114 Downloads (Pure)

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
Intercalation
Density functional theory
Ions
Alkali Metals
Alkali metals
5 Citations (Scopus)
89 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
Solid electrolytes
Lithium
Ionic conductivity
Ions
Energy barriers
22 Citations (Scopus)

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

ion currents
lithium
excitation
ions
electrolytes
19 Citations (Scopus)
91 Downloads (Pure)

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
dioxides
Vanadium
vanadium
Epitaxial films
Electron correlations
2 Citations (Scopus)
102 Downloads (Pure)
Open Access
File
Lithium
Interfacial energy
Discrete Fourier transforms
Stoichiometry
Oxides
2015
18 Citations (Scopus)
130 Downloads (Pure)

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
molecular gases
Lithium
Density functional theory
Screening
Anodes
2014
4 Citations (Scopus)
169 Downloads (Pure)

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
Fluorspar
fluorite
Interfaces (computer)
Heterojunctions
Molecular dynamics
14 Citations (Scopus)
160 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
transport properties
diffusion coefficient
poisson process
ions
free energy
11 Citations (Scopus)
107 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
Silver
Electronic properties
Electronic structure
Density functional theory
Phosphates
49 Citations (Scopus)

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

photoelectron spectroscopy
density functional theory
electronic structure
oxides
iridium
2012
7 Citations (Scopus)

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

Ionic conductivity
Electric space charge
ion currents
space charge
Defects
101 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

38 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

Intercalation
Lithium
functionals
intercalation
Density functional theory
2011
23 Citations (Scopus)

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

Valence bands
Oxides
Copper
valence
conduction

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)
space charge
polarity
disorders
conduction
defects
31 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

Jahn-Teller effect
Intercalation
Lithium
Phase separation
Titanium dioxide
56 Citations (Scopus)

The origin of the enhanced oxygen storage capacity of Ce1−x(Pd/Pt)xO2

Scanlon, D. O., Morgan, B. J. & Watson, G. W., 2011, In : Physical Chemistry Chemical Physics . 13, 10, p. 4279

Research output: Contribution to journalArticle

Doping (additives)
Oxygen
oxygen
leaves
crystal field theory
2010
19 Citations (Scopus)

First-principles study of epitaxial strain as a method of B4→BCT stabilization in ZnO, ZnS, and CdS

Morgan, B. J., 14 Oct 2010, In : Physical Review B. 82, 15, 153408.

Research output: Contribution to journalArticle

Stabilization
stabilization
density functional theory
Polymorphism
rings
79 Citations (Scopus)

GGA+U description of lithium intercalation into anatase TiO2

Morgan, B. J. & Watson, G. W., 29 Oct 2010, In : Physical Review B. 82, 14, 144119.

Research output: Contribution to journalArticle

Intercalation
Lithium
intercalation
anatase
Titanium dioxide
257 Citations (Scopus)

Intrinsic n-type Defect Formation in TiO2: A Comparison of Rutile and Anatase from GGA+U Calculations

Morgan, B. J. & Watson, G. W., 11 Feb 2010, In : Journal of Physical Chemistry C. 114, 5, p. 2321-2328

Research output: Contribution to journalArticle

anatase
rutile
Titanium dioxide
Vacancies
interstitials
80 Citations (Scopus)

Understanding conductivity anomalies in CuI-based delafossite transparent conducting oxides

Scanlon, D. O., Godinho, K. G., Morgan, B. J. & Watson, G. W., 2010, In : Journal of Chemical Physics. 132, 2, p. 024707

Research output: Contribution to journalArticle

Oxides
anomalies
conduction
conductivity
oxides
30 Citations (Scopus)

Understanding conductivity in SrCu2O2: Stability, geometry and electronic structure of intrinsic defects from first principles

Godinho, K. G., Carey, J. J., Morgan, B. J., Scanlon, D. O. & Watson, G. W., 2010, In : Journal of Materials Chemistry. 20, 6, p. 1086

Research output: Contribution to journalArticle

Electronic structure
Defects
Vacancies
Geometry
Copper
2009
198 Citations (Scopus)

Acceptor Levels in p-Type Cu2O: Rationalizing Theory and Experiment

Scanlon, D., Morgan, B., Watson, G. & Walsh, A., 28 Aug 2009, In : Physical Review Letters. 103, 9, 096405.

Research output: Contribution to journalArticle

conduction
oxides
defects
copper
gradients
161 Citations (Scopus)
Oxygen vacancies
rutile
Density functional theory
density functional theory
oxygen
24 Citations (Scopus)

A GGA+U study of the reduction of ceria surfaces and their partial reoxidation through NO2 adsorption

Galea, N. M., Scanlon, D. O., Morgan, B. J. & Watson, G. W., 1 Jun 2009, In : Molecular Simulation. 35, 7, p. 577-583

Research output: Contribution to journalArticle

Generalized Gradient
Cerium compounds
Adsorption
Partial
gradients
31 Citations (Scopus)

Comparative study of bandwidths in copper delafossites from x-ray emission spectroscopy

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. & Smith, K. E., 3 Nov 2009, In : Physical Review B. 80, 23

Research output: Contribution to journalArticle

Emission spectroscopy
Valence bands
Copper
bandwidth
valence
13 Citations (Scopus)

Competing defect mechanisms and hydrogen adsorption on Li-Doped MgO low index surface: a DFT+U study

Scanlon, D. O., Walsh, A., Morgan, B. J. & Watson, G. W., 2009, In : e-Journal of Surface Science and Nanotechnology. 7, p. 395-404

Research output: Contribution to journalArticle

Discrete Fourier transforms
Adsorption
Hydrogen
Oxygen
Defects