1. lattice_mc: A Python Lattice-Gas Monte Carlo Module.
    B. J. Morgan.
    J. Op. Source Soft. 2, 00247 (2017).
    article link | pdf

  2. A Reversible Phase Transition for Sodium Insertion in Anatase TiO2
    W. Li, M. Fukunishi, B. J. Morgan, O. Borkiewicz, K. Chapman, V. Pralong, A. Maignan, O. Lebedev, J. Ma, H. Groult, S. Komaba, D. Dambournet.
    Chem. Mater. 29, 1836 (2017).
    article link | pdf

  3. Self-Consistent Hybrid Functional Calculations: Implications for Structural, Electronic, and Optical Properties of Oxide Semiconductors
    D. Fritsch, B. J. Morgan, A. Walsh.
    Nano. Res. Lett. 12, 19 (2017).
    article link | pdf

  4. 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, 17180 (2016).
    abstract | article link | pdf

  5. Stability of the M2 phase of vanadium dioxide induced by coherent epitaxial strain
    N. F. Quackenbush, H. Paik, M. J. Wahila, S. Sallis, M. Hotlz, X. Huang, A. Ganose, B. J. Morgan, D. O. Scanlon, Y. Gu, L.‐Q. Chen, G. E. Sterbinsky, C. Schlueter, T.‐J. Lee, J. C. Woicik, J.‐H. Guo, J. D. Brock, D. A. Muller, D. A. Arena, D. G. Schlom, L. F. J. Piper.
    Phys. Rev. B, 94, 085105 (2016).
    abstract | article link | pdf

  6. Influence of Rotational Distortions on Li+- and Na+-Intercalation in Anti-NASICON Fe2(MoO4)3
    S. Zhou, G. Barim, B. J. Morgan, B. C. Melot, R. L. Brutchey
    Chem. Mater., 28, 4492 (2016).
    abstract | article link | pdf

  7. Sparse Cyclic Excitations Explain the Low Ionic Conductivity of Stoichiometric Li7La3Zr2O12
    M. Burbano, D. Carlier, F. Boucher, B. J. Morgan, M. Salanne
    Phys. Rev. Lett., 116, 135901 (2016).
    abstract | article link | pdf

  8. Lithium-Ion Conductivity in Li6Y(BO3)3: a Thermally and Electrochemically Robust Solid Electrolyte
    B. Lopez-Bermudez, W. Zeier, S. Zhou, A. Lehner, J. Hu, D. O. Scanlon, B. J. Morgan, B. C. Melot
    J. Mater. Chem. A, 4, 6972 (2016).
    abstract | article link | pdf

  9. Density functional theory screening of gas-treatment strategies for stabilization of high energy-density lithium metal anodes
    S. L. Koch, B. J. Morgan, S. Passerini, G. Teobaldi
    J. Power Sources, 296, 150 (2015).
    abstract | article link | pdf | arXiv

  10. Relationships between atomic diffusion mechanisms and ensemble transport coefficients in crystalline polymorphs
    B. J. Morgan, P. A. Madden
    Phys. Rev. Lett., 112, 145901 (2014).
    abstract | article link | pdf | arXiv

  11. Understanding the electronic structure of IrO2 using hard x-ray photoelectron spectroscopy and density functional theory
    J. M. Kahk, C. G. Poll, F. E. Oropeza, J. M. Ablett, D. Colin, J.-P. Rueff, S. Agrestini, Y. Utsumi, K. D. Tsuei, Y. F. Liao, F. Borgatti, G. Panaccione, A. Regoutz, R. G. Egdell, B. J. Morgan, D. O. Scanlon, D. J. Payne.
    Phys. Rev. Lett., 112, 117601 (2014).
    abstract | article link | pdf

  12. The electronic structure of silver orthophosphate: Experiment and theory
    J. M. Kahk, D. L. Sheridan, A. B. Kehoe, D. O. Scanlon, B. J. Morgan, G. W. Watson, D. J. Payne.
    J. Mater. Chem. A, 2, 6092 (2014).
    abstract | article link | pdf

  13. Molecular dynamics simulation of coherent interfaces in fluorite heterostructures
    B. J. Morgan, P. A. Madden
    Phys. Rev. B, 89, 054304 (2014).
    abstract | article link | pdf | arXiv

  14. Lithium intercalation into TiO2(B): A comparison of LDA, GGA, and GGA+U density functional calculations
    B. J. Morgan, P. A. Madden.
    Phys. Rev. B, 86, 035147 (2012).
    abstract | article link | pdf

  15. Absence of a space-charge–derived enhancement of ionic conductivity in β|γ-heterostructured 7H and 9R AgI
    B. J. Morgan, P. A. Madden.
    J. Phys: Condens. Matter, 24, 275303 (2012).
    abstract | article link | pdf

  16. Analysis of intrinsic defects in CeO2 using a Koopmans-like DFT+U approach
    P. R. L. Keating, D. O. Scanlon, B. J. Morgan, N. Galea, G. W. Watson. J. Phys. Chem. C, 116, 2443 (2012).
    abstract | article link | pdf

  17. Effects of lattice polarity on interfacial space charges and defect disorder in ionically conducting AgI heterostructures
    B. J. Morgan, P. A. Madden.
    Phys. Rev. Lett., 107, 206102 (2011).
    abstract | article link | pdf

  18. Chemical Bonding in Copper-Based Transparent Conducting Oxides: CuMO2 (M=In, Ga, Sc)
    K. G. Godinho, J. P. Allen, B. J. Morgan, D. O. Scanlon, G. W. Watson.
    J. Phys: Condens. Matter., 23, 334201 (2011).
    abstract | article link | pdf

  19. Role of lithium ordering in the LixTiO2 anatase → titanate phase transition
    B. J. Morgan, G. W. Watson.
    J. Phys. Chem. Lett., 2, 1657 (2011).
    abstract | article link | pdf

  20. Comment on “generalized gradient approximation +U study for metallization mechanism of niobium-doped anatase titanium dioxide” [Jpn. J. Appl. Phys. 49 (2010) 055801] B. J. Morgan, D. O. Scanlon, G. W. Watson.
    Jpn. J. Appl. Phys., 50, 069101 (2011).
    abstract | article link | pdf

  21. Origin of the enhanced oxygen storage capacity of Ce1-x(Pd,Pt)xO2
    D. O. Scanlon, B. J. Morgan, G. W. Watson.
    Phys. Chem. Chem. Phys., 13, 4297 (2011).
    abstract | article link | pdf

  22. GGA+U description of lithium intercalation into anatase TiO2
    B. J. Morgan, G. W. Watson.
    Phys. Rev. B, 82, 144119 (2010).
    abstract | article link | pdf

  23. A first-principles study of epitaxial strain as a method of B4 to BCT stabilisation in ZnO, ZnS, and CdS
    B. J. Morgan.
    Phys. Rev. B, 82, 153408 (2010).
    abstract | article link | pdf

  24. Intrinsic n-type defect formation in TiO2: A comparison of rutile and anatase from GGA+U Calculations
    B. J. Morgan, G. W. Watson.
    J. Phys. Chem. C., 114, 2321—2328 (2010).
    abstract | article link | pdf

  25. Understanding conductivity anomalies in CuI-based delafossite transparent conducting oxides: Theoretical insights
    D. O. Scanlon, K. G. Godinho, B. J. Morgan, G. W. Watson.
    J. Chem. Phys., 132, 024707 (2010).
    abstract | article link | pdf

  26. Understanding conductivity in SrCu2O2: Stability, geometry, and electronic structure of intrinsic defects from first principles
    K. G. Godinho, J. J. Carey, B. J. Morgan, D. O. Scanlon, G. W. Watson.
    J. Mater. Chem., 20, 1086—1096 (2010).
    abstract | article link | pdf

  27. A comparative study of bandwidths in copper delafossites from x-ray emission spectroscopy
    D. Shin, J. S. Ford, D. J. Payne, T. Arnold, D. J. Aston, R. G. Egdell, K. G. Godinho, D. O. Scanlon, B. J. Morgan, G. W. Watson, E. Mugnier, C. Yaicle, A. Rougier, L. Colakerol, P. A. Glans, L. F. J. Piper, K. E. Smith.
    Phys. Rev. B., 80, 233105 (2009).
    abstract | article link | pdf

  28. Polaronic trapping of electrons and holes by native defects in anatase TiO2
    B. J. Morgan, G. W. Watson.
    Phys. Rev. B, 80, 0233102 (2009).
    article link | pdf

  29. Preferential Stability of the d-BCT Phase in ZnO Thin Films
    B. J. Morgan.
    Phys. Rev. B, 80, 174105 (2009).
    article link | pdf

  30. Modeling the Polaronic Nature of p-type Defects in Cu2O: the Failure of GGA and GGA+U
    D. O. Scanlon, B. J. Morgan, G. W. Watson.
    J. Chem. Phys., 131, 124703 (2009).
    article link | pdf

  31. Acceptor levels in p-type Cu2O; Rationalizing theory and experiment
    D. O. Scanlon, B. J. Morgan, G. W. Watson. A. Walsh.
    Phys. Rev. Lett., 103, 096405 (2009).
    article link | pdf

  32. Small Polarons in Nb- and Ta-doped Rutile and Anatase TiO2
    B. J. Morgan, D. O. Scanlon, G. W. Watson.
    J. Mater. Chem., 19, 5175—5178 (2009).
    article link | pdf

  33. Reactivity on the (110) Surface of Ceria: A GGA+U Study of Surface Reduction and the Adsorption of CO and NO2
    D. O. Scanlon, N. M. Galea, B. J. Morgan, G. W. Watson.
    J. Phys. Chem. C., 113, 11095—11103 (2009).
    article link | pdf

  34. A GGA+U Study of the Reduction of Ceria Surfaces and their Partial Reoxidation through NO2 Adsorption
    N. M. Galea, D. O. Scanlon, B. J. Morgan, G. W. Watson.
    Mol. Simul., 35, 577—583 (2009).
    article link | pdf

  35. A Density Functional Theory +U Study of Oxygen Vacancy Formation at the (110), (100), (101), and (001) Surfaces of Rutile TiO2
    B. J. Morgan, G. W. Watson.
    J. Phys. Chem. C, 113, 7322—7328 (2009).
    article link | pdf

  36. 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
    B. J. Morgan, D. O. Scanlon, G. W. Watson.
    e-J. Surf. Sci. Nanotech., 7, 389—394 (2009).
    article link | pdf

  37. Competing Defect Mechanisms and Hydrogen Adsorption on Li-doped MgO Low Index Surfaces: A DFT+U study
    D. O. Scanlon, A. Walsh, B. J. Morgan, G. W. Watson.
    e-J. Surf. Sci. Nanotech., 7, 395—404 (2009).
    article link | pdf

  38. The Effect of Cr Substitution on the Electronic Structure of CuAl1-xCrxO2
    D. O. Scanlon, A. Walsh, B. J. Morgan, G. W. Watson, D. J. Payne, R. G. Egdell.
    Phys. Rev. B, 79, 035101 (2009).
    article link | pdf

  39. An x-ray spectroscopic study of the electronic structure of CuCrO2
    T. Arnold, D. J. Payne, A. Bourlange, J. P. Hu, R. G. Egdell, L. F. J. Piper, L. Colakerol, A De Masi, P.-A. Glans, T. Learmonth, K. E. Smith, D. O. Scanlon, A. Walsh, B. J. Morgan, G. W. Watson.
    Phys. Rev. B, 79, 075102 (2009).
    article link | pdf

  40. An ab initio atudy of reduction of V2O5 through the formation of oxygen vacancies and Li intercalation
    D. O. Scanlon, A. Walsh, B. J. Morgan, G. W. Watson.
    J. Phys. Chem. C, 112, 9903—9911 (2008).
    article link | pdf

  41. Molecular dynamics simulation of the six- to four-Coordinate pressure-driven transition in MX nanocrystals: Mechanistic consequences of Σ3 grain boundaries
    B. J. Morgan.
    Phys. Rev. B, 78, 024110 (2008).
    article link | pdf

  42. Surface sensitivity of lithium doping of MgO: A DFT+U study
    D. O. Scanlon, A. Walsh, B. J. Morgan, M. Nolan, J. Fearon, G. W. Watson.
    J. Phys. Chem. C, 111, 7971—7979 (2007).
    article link | pdf

  43. A DFT+U description of oxygen vacancies at the TiO2 rutile (110) surface
    B. J. Morgan, G. W. Watson.
    Surf. Sci., 601, 5034—5041 (2007).
    article link | pdf

  44. Pressure-driven phase transitions in crystalline nanoparticles: surface effects on hysteresis
    B. J. Morgan, P. A. Madden.
    J. Phys. Chem. C,111, 6724—6731 (2007).
    article link

  45. A molecular dynamics study of structural relaxation in tetrahedrally-coordinated nanocrystals
    B. J. Morgan, P. A. Madden.
    Phys. Chem. Chem. Phys., 9, 2355—2361 (2007).
    article link

  46. An atomistic MD simulation and pair-distribution-function study of disorder and reactivity of α-AlF3 nanoparticles
    S. Chaudhuri, P. Chupas, B. J. Morgan, P. A. Madden, C. P. Grey.
    Phys. Chem. Chem. Phys., 8, 5045—5055 (2006).
    article link

  47. Simulation of the pressure-driven wurtzite to rocksalt phase transition in nanocrystals
    B. J. Morgan, P. A. Madden.
    Phys. Chem. Chem. Phys., 8, 3304—3313 (2006).
    article link

  48. Pressure-driven sphalerite to rock salt transition in ionic nanocrystals: a simulation study
    B. J. Morgan, P. A. Madden.
    Nano Lett., 4 (9), 1581—1585 (2004).
    article link

  49. Ion mobilities and microscopic dynamics in liquid (Li,K)Cl
    B. Morgan, P. A. Madden.
    J. Chem. Phys., 120 (2), 1402—1413 (2004).
    article link | pdf