Trinity College Dublin

Publications 2009

130. Polaronic trapping of electrons and holes by native defects in anatase TiO₂
     Morgan, B.J. and Watson G.W.
     Physical Review B 80, 233102
     


129. 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. and Smith, K.E.
     Physical Review B 80, 233105 (2009)
     


128. (Cu2S2)(Sr3SC2O5)-A Layered, Direct Band Gap, p-Type Transparent Conducting Oxychalcogenide: A Theoretical Analysis.
     Scanlon D.O. and Watson, G.W.
     Chemistry of Materials 21, 5435-5442 (2009)
     


127. Scanlon D.O., Morgan B.J., Watson G.W. and Walsh A.
     Acceptor Levels in p-Type Cu2O: Rationalizing Theory and Experiment
     Physical Review Letters 103, 096405 (2009)
     


126. Scanlon D.O., Walsh A. and Watson G.W.
     Understanding the p-Type Conduction Properties of the Transparent Conducting Oxide CuBO₂: A Density Functional Theory Analysis
     Chemistry of Materials 21, 4568-4576 (2009)
     


125. Scanlon D.O., Morgan B.J., and Watson G.W.
     Modelling the Polaronic nature of p-type defects in Cu₂O: The failure of GGA and GGA plus U
     
     


124. Scanlon D.O., Galea N.M, Morgan B.J, and Watson G.W.
     Reactivity on the (110) Surface of Ceria: A GGA plus U Study of Surface Reduction and the Adsorption of CO and NO₂.
     Journal of Physical Chemistry C 113, 11095-11103, (2009)
     


123. Morgan B.J., Scanlon D.O. and Watson G.W.
     Small polarons in Nb- and Ta-doped rutile and anatase TiO₂.
     Journal of Materials Chemistry 19, 5175-5178 (2009)
     


122. Morgan B.J. and Watson G.W.
     A DFT+U study of oxygen vacancy formation at the (110), (100), (101) and (001) surfaces of rutile TiO₂
     Journal of Physical Chemistry C 113, 7322-7328 (2009)
     


121. Morgan B.J. Scanlon D.O. and Watson G.W.
     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.
     E-journal of Surface Science and Nanotechnology, 7, 389-394 (2009)
     


120. Arnold T., Payne D.J., Bourlange A., Hu J.P., Egdell R.G., Piper L.F.J, Colakerol L., De Masi A.,. Glans P.A., Learmonth T., Smith, K.E. Guo J., Scanlon D.O., Walsh A., Morgan B.J. and Watson G.W.
     X-ray spectroscopic study of the electronic structure of CuCrO₂
     Physical Review B 79, 075102 (2009)
     


119. Galea N.M, Scanlon D.O, Morgan B.J, and Watson G.W.
     A GGA+U study of the reduction of ceria surfaces and their partial reoxidation through NO2 adsorption
     Molecular Simulation 35, 577-583 (2009)
     


118. Scanlon D.O, Walsh A., Morgan B.J. and Watson G.W.
     Competing defect mechanisms and hydrogen adsorption on Li-doped MgO low index surfaces: A DFT+U study
     E-journal of Surface Science and Nanotechnology 7, 395-404 (2009)
     


117. Taylor J., Whiteford N.E., Bradley G.B. and Watson G.W.
     Validation of all-atom phosphatidylcholine lipid force fields in the tensionless NPT ensemble
     Biochimica et Biophysica Acta, Biomembranes 1788, 638-649 (2009)
     


116. Natasha M. Galea, David O. Scanlon, Paul Martin and Graeme W. Watson
     Defect Ceria Surfaces : Comparing Interatomic Potentials with Density Functional Theory
     E-journal of Surface Science and Nanotechnology 7, 413-420 (2009)
     


115. David O. Scanlon, Aron Walsh, Benjamin J. Morgan, Graeme W. Watson, David J. Payne and Russel G. Egdell
     The Effect of Cr Substitution on the Electronic Structure of CuAl_1-xCr_xO₂
     Physical Review B 79, 035101 (2009)
     


114. Godinho K.G., Walsh A. and Watson G.W.
     Energetic and Electronic Structure Analysis of Intrinsic Defects in SnO₂
     Journal of Physical Chemistry C 113, 439-448 (2009)