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Previous Publications:


Prof Richard Catlow


Prof Nora de Leeuw


Prof Saiful Islam

- A DFT + U study of the structural , electronic , magnetic , and mechanical properties of cubic and orthorhombic SmCoO3

Olsson, E., Aparicio-Anglès, X., de Leeuw, N.H., J. Chem. Phys. 145, (2016).


- The Influence of Large Cations on the Electrochemical Properties of Tunnel-Structured Metal Oxides

Yuan Y., Zhan C., He K., Chen H., Yao W., Sharifi-Asl S., Song B., Yang Z., Nie A., Luo X., Wang H., Wood S. M., Amine K., Islam M. S., Lu J. and Shahbazian-Yassar R., Nature Commun., 7, (2016).


- Lattice strain effects on doping, hydration and proton transport in scheelite-type electrolytes for solid oxide fuel cells

Ferrara C., Eames C., Islam M. S. and Tealdi C., Phys. Chem. Chem. Phys., 18, (2016).


- Defects and Oxide Ion Migration in the Solid Oxide Fuel Cell Cathode Material LaFeO3

F. H. Taylor, J. Buckeridge & C. R. A. Catlow, Chem. Mater. (2016).


- Nonstoichiometry and Weyl fermionic behavior in TaAs

J. Buckeridge, D. Jevdokimovs, C. R. A. Catlow & A. A. Sokol, Phys. Rev. B., 94, (2016).


- Engineering valence band dispersion for high mobility p-type semiconductors

B. A. D. Williamson, J. Buckeridge, J. Brown, S. Ansbro, R. G. Palgrave & D. O. Scanlon, Chem. Mater., (2016).


- Band gap reduction in InN_xSb_1-x alloys: Optical absorption, k.P modeling, and density functional theory

W. M. Linhart, M. K. Rajpalke, J. Buckeridge, P. A. E. Murgatroyd, J.J. Bomphrey, J. Alaria, C. R. A. Catlow, D. O. Scanlon, M. J. Ashwin & T. D. Veal, Appl. Phys. Lett., 109, (2016).


- Efficient and accurate approach to modeling the microstructure and defect properties of LaCoO3

J. Buckeridge, F. H. Taylor &C. R. A. Catlow, Phys. Rev. B., 93, (2016)


- Bulk electronic, elastic, structural, and dielectric properties of the Weyl semimetal TaAs

J. Buckeridge, D. Jevdokimovs, C. R. A. Catlow & A. A. Sokol, Phys. Rev. B., 93, (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

B. J. Morgan, J. Carrasco & G. Teobaldi, J. Mater. Chem. A, 4(43), pp17180–17192pp (2016).


- Role of Structure and Defect Chemistry in High-Performance Thermoelectric Bismuth Strontium Cobalt Oxides

J. D. Baran, D. Kepaptsoglou, M. Molinari, N. Kulwongwit, F. Azough, R. Freer, Q. M. Ramasse, S. C. Parker., Chem Mater., 28 (20), pp7470-7478 (2016).


- Ba6−3xNd8+2xTi18O54 Tungsten Bronze: A New High-Temperature n-Type Oxide Thermoelectric

F. Azough, R. Freer, S. R. Yeandel, J. D. Baran, M. Molinari, S. C. Parker, E. Guilmeau, D. Kepaptsoglou, Q. Ramasse, A. Knox, D. Gregory, D. Paul, M. Paul, A. Montecucco, J. Siviter, P. Mullen, W. Li, G. Han, E. A. Man, H. Baig, T. Mallick, N. Sellami, G. Min, T. Sweet., J. Electron. Mater., 45 (3), pp1894-1899 (2016).


- Feeling the strain: enhancing ionic transport in olivine phosphate cathodes for Li- and Na-ion batteries through strain effects

Cristina Tealdi,  Jennifer Heath and M. Saiful Islam, J. Mater. Chem. A, 4, 6998-7004 (2016)


- Atomistic Insights into the Oriented Attachment of Tunnel-Based Oxide Nanostructures

Yifei Yuan et al, ACS Nano, 10, 539-548 (2016)


- Ab initio study of vacancy formation in cubic LaMnO3 and SmCoO3 as cathode materials in solid oxide fuel cells

Emilia Olsson, Xavier Aparicio-Anglès and Nora H. de Leeuw, J Chem. Phys. 145, 014703 (2016)


- Is the Cu/Zn Disorder the Main Culprit for the Voltage Deficit in Kesterite Solar Cells?

Stéphane Bourdais. et al., Adv. Energy Mater. (2016).


- Thermodynamic Origin of Photoinstability in the CH3NH3Pb(I1−xBrx)3 Hybrid Halide Perovskite Alloy.

Federico Brivio, Clovis Caetano and Aron Walsh, J. Phys. Chem. Lett. 7, 1083–1087 (2016).


- Quasi-particle electronic band structure and alignment of the V-VI-VII semiconductors SbSI, SbSBr, and SbSeI for solar cells.

Keith T. Butler et al., Appl. Phys. Lett. 108, 112103 (2016).


- Computational materials design of crystalline solids.

Keith T. Butler, Jarvist M. Frost, Jonathan M. Skelton, Katrine L. Svane and  Aron Walsh, Chem. Soc. Rev. (2016).


- What Is Moving in Hybrid Halide Perovskite Solar Cells?

Jarvist M. Frost & Aron Walsh, Acc. Chem. Res. 49, 528–535 (2016).


- Experimental and theoretical optical properties of methylammonium lead halide perovskites.

Aurélien M.A. Leguy et al., Nanoscale 8, 6317–6327 (2016).


- Influence of Rotational Distortions on Li+- and Na+-Intercalation in Anti-NASICON Fe2(MoO4)3

Shiliang Zhou, Gözde Barim, Benjamin J. Morgan, Brent C. Melot, and Richard L. Brutchey, Chem. Mater., 2016


- Designing Square Two-Dimensional Gold and Platinum

Keisuke Takahashi, Tanveer Hussain, Lauren Takahashi, and Jakub D. Baran, Cryst. Growth Des., 16 (3), 2016


- Tungsten Bronze Barium Neodymium Titanate (Ba6–3nNd8+2nTi18O54): An Intrinsic Nanostructured Material and Its Defect Distribution

F. Azough, R. Cernik, B. Schaffer, D. Kepaptsoglou, Q. Ramasse, M. Bigatti, A. Ali, I. MacLaren, J. Barthel, M. Molinari, J. D Baran, S. C. Parker and Robert Freer, Inorg. Chem., 55 (7),, 2016


- Growth of nano-domains in Gd–CeO2 mixtures: hybrid Monte Carlo simulations

John A. Purton, Adam Archer, Neil L. Allan and David S. D. Gunn, J. Mater. Chem. A, 4, 4592-4602, 2016


- Sparse Cyclic Excitations Explain the Low Ionic Conductivity of Stoichiometric Li7La3Zr2O12

Mario Burbano, Dany Carlier, Florent Boucher, Benjamin J. Morgan, and Mathieu Salanne, Phys. Rev. Lett. 116, 135901, 2016


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

Beatriz Lopez-Bermudez, Wolfgang G Zeier, Shiliang Zhou, Anna J Lehner, Jerry Hu, David O Scanlon, Benjamin J Morgan, and Brent C Melot, J Mater Chem A, 2016


See publications in 2014, 2015 and 2017.