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Items by Walsh, Dr. Aron

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Number of items: 163.

Sun, L., Hendon, C. H., Minier, M. A., Walsh, A. and Dincă, M., 2015. Million-Fold Electrical Conductivity Enhancement in Fe2(DEBDC) versus Mn2(DEBDC) (E = S, O). Journal of the American Chemical Society, 137 (19), pp. 6164-6167.

Hendon, C. H., Wittering, K. E., Chen, T. H., Kaveevivitchai, W., Popov, I., Butler, K. T., Wilson, C. C., Cruickshank, D. L., Miljanić, O. S. and Walsh, A., 2015. Absorbate-induced piezochromism in a porous molecular crystal. Nano Letters, 15 (3), pp. 2149-2154.

Kim, C.-e., Tak, Y.-j., Butler, K. T., Walsh, A. and Soon, A., 2015. Lattice-mismatched heteroepitaxy of IV-VI thin films on PbTe(001): An ab initio study. Physical Review B, 91 (8), 085307.

Walsh, A., Scanlon, D. O., Chen, S., Gong, X. G. and Wei, S. H., 2015. Self-regulation mechanism for charged point defects in hybrid halide perovskites. Angewandte Chemie-International Edition, 54 (6), pp. 1791-1794.

Chambers, M. B., Wang, X., Elgrishi, N., Hendon, C. H., Walsh, A., Bonnefoy, J., Canivet, J., Quadrelli, E. A., Farrusseng, D., Mellot-draznieks, C. and Fontecave, M., 2015. Photocatalytic carbon dioxide reduction with rhodium-based catalysts in solution and heterogenized within metal-organic frameworks. ChemSusChem, 8 (4), pp. 603-608.

Buckeridge, J., Catlow, C. R. A., Scanlon, D. O., Keal, T.W., Sherwood, P., Miskufova, M., Walsh, A., Woodley, S. M. and Sokol, A. A., 2015. Determination of the Nitrogen Vacancy as a Shallow Compensating Center in GaN Doped with Divalent Metals. Physical Review Letters, 114 (1), 016405.

Park, S. S., Hontz, E. R., Sun, L., Hendon, C. H., Walsh, A., Van Voorhis, T. and Dinca, M., 2015. Cation-Dependent Intrinsic Electrical Conductivity in Isostructural Tetrathiafulvalene-Based Microporous Metal-Organic Frameworks. Journal of the American Chemical Society

Walsh, A., 2015. Inorganic materials : The quest for new functionality. Nature Chemistry, 7 (4), pp. 274-275.

Protesescu, L., Yakunin, S., Bodnarchuk, M. I., Krieg, F., Caputo, R., Hendon, C. H., Yang, R., Walsh, A. and Kovalenko, M. V., 2015. Nanocrystals of Cesium Lead Halide Perovskites (CsPbX3, X=Cl, Br, and I): Novel Optoelectronic Materials Showing Bright Emission with Wide Color Gamut. Nano Letters Item availability may be restricted.

Leguy, A. M. A., Frost, J. M., Mcmahon, A. P., Sakai, V. G., Kochelmann, W., Law, C., Li, X., Foglia, F., Walsh, A., O’regan, B. C., Nelson, J., Cabral, J. T. and Barnes, P. R. F., 2015. The dynamics of methylammonium ions in hybrid organic–inorganic perovskite solar cells. Nature Communications, 6, p. 7124.

Woodall, C. H., Fuertes Lorda, S., Beavers, C. M., Hatcher, L. E., Parlett, A., Shepherd, H. J., Christensen, J., Teat, S. J., Intissar, M., Rodrigue-Witchel, A., Suffren, Y., Reber, C., Hendon, C. H., Tiana, D., Walsh, A. and Raithby, P. R., 2014. Tunable trimers:using temperature and pressure to control luminescent emission in gold(i) pyrazolate-based trimers. Chemistry - A European Journal, 20 (51), pp. 16933-16942.

Li, C., Winzer, T., Walsh, A., Yan, B., Stampfl, C. and Soon, A., 2014. Stacking-dependent energetics and electronic structure of ultrathin polymorphic V2VI3 topological insulator nanofilms. Physical Review B, 90 (7), 075438.

Yoo, S.-H., Butler, K.T., Soon, A., Abbas, A., Walls, J.M. and Walsh, A., 2014. Identification of critical stacking faults in thin-film CdTe solar cells. Applied Physics Letters, 105 (6), 062104.

Bristow, J. K., Tiana, D. and Walsh, A., 2014. Transferable force field for metal-organic frameworks from first-principles:BTW-FF. Journal of Chemical Theory and Computation, 10 (10), pp. 4644-4652.

Banai, R. E., Burton, L. A., Choi, S. G., Hofherr, F., Sorgenfrei, T., Walsh, A., To, B., Cröll, A. and Brownson, J. R. S., 2014. Ellipsometric characterization and density-functional theory analysis of anisotropic optical properties of single-crystal α-SnS. Journal of Applied Physics, 116 (1), 013511.

Wang, C., Chen, S., Yang, J.-H., Lang, L., Xiang, H.-J., Gong, X.-G., Walsh, A. and Wei, S.-H., 2014. Design of I-II-IV-VI semiconductors through element substitution:The thermodynamic stability limit and chemical trend. Chemistry of Materials, 26 (11), pp. 3411-3417.

Jackson, A.J. and Walsh, A., 2014. Ab initio thermodynamic model of Cu2ZnSnS4. Journal of Materials Chemistry A, 2 (21), pp. 7829-7836.

Brivio, F., Butler, K. T., Walsh, A. and Van Schilfgaarde, M., 2014. Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers. Physical Review B : Condensed Matter and Materials Physics, 89 (15), 155204.

Butler, K. T., Buckeridge, J., Catlow, C. R. A. and Walsh, A., 2014. Crystal electron binding energy and surface work function control of tin dioxide. Physical Review B : Condensed Matter and Materials Physics, 89 (11), 115320.

Butler, K. T., Hendon, C. H. and Walsh, A., 2014. Electronic chemical potentials of porous metal–organic frameworks. Journal of the American Chemical Society, 136 (7), pp. 2703-2706.

Walsh, A. and Butler, K. T., 2014. Prediction of electron energies in metal oxides. Accounts of Chemical Research, 47 (2), pp. 364-372.

Buckeridge, J., Scanlon, D. O., Veal, T. D., Ashwin, M. J., Walsh, A. and Catlow, C. R. A., 2014. N incorporation and associated localized vibrational modes in GaSb. Physical Review B : Condensed Matter and Materials Physics, 89 (1), 014107.

Yoo, S.-H., Walsh, A., Scanlon, D. O. and Soon, A., 2014. Electronic structure and band alignment of zinc nitride, Zn3N2. RSC Advances, 4 (7), pp. 3306-3311.

Butler, K. T., Hendon, C. H. and Walsh, A., 2014. Electronic structure modulation of metal-organic frameworks for hybrid devices. ACS Applied Materials and Interfaces, 6 (24), pp. 22044-22050.

Shibuya, T., Goto, Y., Kamihara, Y., Matoba, M., Yasuoka, K., Burton, L. and Walsh, A., 2014. From kesterite to stannite photovoltaics:Stability and band gaps of the Cu2 (Zn, Fe) SnS4 alloy. Applied Physics Letters, 104 (2), 021912.

Sallis, S., Butler, K.T., Quackenbush, N.F., Williams, D.S., Junda, M., Fischer, D.A., Woicik, J.C., Podraza, N.J., White Jr., B.E., Walsh, A. and Piper, L.F.J., 2014. Origin of deep subgap states in amorphous indium gallium zinc oxide:Chemically disordered coordination of oxygen. Applied Physics Letters, 104 (23), 232108.

Burton, L., Colombara, D., Abellon, R., Grozema, F., Peter, L. M., Savenije, T., Dennler, G. and Walsh, A., 2013. Synthesis, Characterization, and Electronic Structure of Single-Crystal SnS, Sn2S3, and SnS2. Chemistry of Materials, 25 (24), pp. 4908-4916.

Skelton, J. M. and Walsh, A., 2013. Exploring the Lattice Dynamics of the Lead Chalcogenides. In: RSC Solid State Chemistry Group Christmas Meeting 2013, 2013-12-18 - 2013-12-19, Bath.

Lunt, R. A., Jackson, A. J. and Walsh, A., 2013. Dielectric response of Fe2O3 crystals and thin films. Chemical Physics Letters, 586, pp. 67-69.

Walsh, A. and Scanlon, D. O., 2013. Polymorphism of indium oxide:Materials physics of orthorhombic In2O3. Physical Review B, 88 (16), 16120(R).

Scanlon, D.O., Dunnill, C.W., Buckeridge, J., Shevlin, S.A., Logsdail, A.J., Woodley, S.M., Catlow, C.R.A., Powell, M.J., Palgrave, R.G., Parkin, I.P., Watson, G.W., Keal, T.W., Sherwood, P., Walsh, A. and Sokol, A.A., 2013. Band alignment of rutile and anatase TiO2. Nature Materials, 12 (9), pp. 798-801.

Walsh, A., Buckeridge, J., Catlow, C.R.A., Jackson, A.J., Keal, T.W., Miskufova, M., Sherwood, P., Shevlin, S.A., Watkins, M.B., Woodley, S.M. and Sokol, A.A., 2013. Limits to doping of wide band gap semiconductors. Chemistry of Materials, 25 (15), pp. 2924-2926.

Hendon, C.H., Tiana, D., Fontecave, M., Sanchez, C., D'Arras, L., Sassoye, C., Rozes, L., Mellot-Draznieks, C. and Walsh, A., 2013. Engineering the optical response of the titanium-MIL-125 metal-organic framework through ligand functionalization. Journal of the American Chemical Society, 135 (30), pp. 10942-10945.

Allen, J.P., Carey, J.J., Walsh, A., Scanlon, D.O. and Watson, G.W., 2013. Electronic structures of antimony oxides. Journal of Physical Chemistry C, 117 (28), pp. 14759-14769.

Bristow, J. K., Parker, S. C., A. Catlow, C. R., Woodley, S. M. and Walsh, A., 2013. Microscopic origin of the optical processes in blue sapphire. Chemical Communications, 49 (46), pp. 5259-5261.

Walsh, A. and Scanlon, D.O., 2013. Electron excess in alkaline earth sub-nitrides:2D electron gas or 3D electride? Journal of Materials Chemistry C, 1 (22), pp. 3525-3528.

Jackson, A. and Walsh, A., 2013. Ab initio thermodynamics for the design of energy materials. In: HPC symposium, 2013-06-04 - 2013-06-04, Bath.

Buckeridge, J., Scanlon, D.O., Walsh, A., Catlow, C.R.A. and Sokol, A.A., 2013. Dynamical response and instability in ceria under lattice expansion. Physical Review B, 87 (21), 214304.

Catlow, C. R. A., Sokol, A. A. and Walsh, A., 2013. Computational techniques. In: Walsh, A., Sokol, A. A. and Catlow, C. R. A., eds. Computational Approaches to Energy Materials. Chichester: John Wiley & Sons.

Walsh, A., Sokol, A. A. and Catlow, C. R. A., eds., 2013. Computational Approaches to Energy Materials. Chichester: John Wiley & Sons.

Chen, S., Walsh, A., Gong, X.-G. and Wei, S.-H., 2013. Classification of lattice defects in the kesterite Cu2ZnSnS4 and Cu2ZnSnSe4 earth-abundant solar cell absorbers. Advanced Materials, 25 (11), pp. 1522-1539.

Liu, H.-R., Yang, J.-H., Zhang, Y.-Y., Chen, S., Walsh, A., Xiang, H., Gong, X. and Wei, S.-H., 2013. Prediction of (TiO2)x(Cu2O)y alloys for efficient photoelectrochemical water splitting. Physical Chemistry Chemical Physics, 15 (6), pp. 1778-1781.

Walsh, A., Kehoe, A.B., Temple, D.J., Watson, G.W. and Scanlon, D.O., 2013. PbO2:From semi-metal to transparent conducting oxide by defect chemistry control. Chemical Communications, 49 (5), pp. 448-450.

Buckeridge, J., Bromley, S. T., Walsh, A., Woodley, S. M., Catlow, C. R. A. and Sokol, A. A., 2013. One-dimensional embedded cluster approach to modeling CdS nanowires. Journal of Chemical Physics, 139 (12), 124101.

Jackson, A. and Walsh, A., 2013. Oxidation of GaN:An ab initio thermodynamic approach. Physical Review B, 88 (16), 165201.

Shin, D., Foord, J.S., Egdell, R.G. and Walsh, A., 2012. Electronic structure of CuCrO2 thin films grown on Al2O3(001) by oxygen plasma assisted molecular beam epitaxy. Journal of Applied Physics, 112 (11), 113718.

Chen, S., Wang, L.-W., Walsh, A., Gong, X. G. and Wei, S.-H., 2012. Abundance of CuZn + SnZn and 2CuZn + SnZn defect clusters in kesterite solar cells. Applied Physics Letters, 101 (22), 223901.

Burton, L.A. and Walsh, A., 2012. Phase stability of the earth-abundant tin sulfides SnS, SnS2, and Sn2S3. Journal of Physical Chemistry C, 116 (45), pp. 24262-24267.

Hendon, C. H., Tiana, D. and Walsh, A., 2012. Conductive metal–organic frameworks and networks:Fact or fantasy? Physical Chemistry Chemical Physics, 14 (38), pp. 13120-13132.

Maniopoulou, A., Davidson, E. R. M., Grau-Crespo, R., Walsh, A., Bush, I. J., Catlow, C. R. A. and Woodley, S. M., 2012. Introducing k-point parallelism into VASP. Computer Physics Communications, 183 (8), pp. 1696-1701.

Walsh, A., Catlow, C. R. A., Galvelis, R., Scanlon, D. O., Schiffmann, F., Sokol, A. A. and Woodley, S. M., 2012. Prediction on the existence and chemical stability of cuprous fluoride. Chemical Science, 3 (8), pp. 2565-2569.

Turner, D. L., Stone, K. H., Stephens, P. W., Walsh, A., Singh, M. P. and Vaid, T. P., 2012. Synthesis, characterization, and calculated electronic structure of the crystalline metal-organic polymers Hg(SC(6)H(4)S)(en) (n) and Pb(SC(6)H(4)S)(dien) (n). Inorganic Chemistry, 51 (1), pp. 370-376.

Pussi, K., Matilainen, A., Dhanak, V. R., Walsh, A., Egdell, R. G. and Zhang, K. H. L., 2012. Surface structure of In2O3(111) (1x1) determined by density functional theory calculations and low energy electron diffraction. Surface Science, 606 (1-2), pp. 1-6.

Wei, S.-H., Chen, S., Gong, X. and Walsh, A., 2012. Advances in materials modeling of kesterite thin-film solar cell. In: World Renewable Energy Forum, WREF 2012, Including World Renewable Energy Congress XII and Colorado Renewable Energy Society (CRES) Annual Conference.Vol. 1. , pp. 62-69.

Scanlon, D.O. and Walsh, A., 2012. Bandgap engineering of ZnSnP2 for high-efficiency solar cells. Applied Physics Letters, 100 (25), 251911.

Walsh, A., Chen, S., Wei, S.-H. and Gong, X.-G., 2012. Kesterite thin-film solar cells: Advances in materials modelling of Cu2 ZnSnS4. Advanced Energy Materials, 2 (4), pp. 400-409.

Battle, P. D., Sviridov, L. A., Woolley, R. J., Grandjean, F., Long, G. J., Catlow, C. R. A., Sokol, A. A., Walsh, A. and Woodley, S. M., 2012. Magnetic properties of Fe2GeMo3N; an experimental and computational study. Journal of Materials Chemistry, 22 (31), pp. 15606-15613.

Jackson, A., Allsopp, D. and Walsh, A., 2011. Oxidation of GaN for light conversion: Ab initio thermodynamic modelling. In: RSC Solid State Chemistry Group Christmas Meeting 2011, 2011-12-19 - 2011-12-20, Liverpool.

Scanlon, D. O., Kehoe, A. B., Watson, G. W., Jones, M. O., David, W. I. F., Payne, D. J., Egdell, R. G., Edwards, P. P. and Walsh, A., 2011. Nature of the band gap and origin of the conductivity of PbO(2) revealed by theory and experiment. Physical Review Letters, 107 (24), 246402.

Zhang, K. H. L., Regoutz, A., Palgrave, R. G., Payne, D. J., Egdell, R. G., Walsh, A., Collins, S. P., Wermeille, D. and Cowley, R. A., 2011. Determination of the Poisson ratio of (001) and (111) oriented thin films of In(2)O(3) by synchrotron-based x-ray diffraction. Physical Review B, 84 (23), 233301.

Walsh, A., Catlow, C. R. A., Miskufova, M. and Sokol, A. A., 2011. Electron and hole stability in GaN and ZnO. Journal of Physics-Condensed Matter, 23 (33), 334217.

Catlow, R. and Walsh, A., 2011. Semiconducting oxides. Journal of Physics-Condensed Matter, 23 (33), 330301.

Zhai, Y. T., Chen, S. Y., Yang, J. H., Xiang, H. J., Gong, X. G., Walsh, A., Kang, J. and Wei, S. H., 2011. Structural diversity and electronic properties of Cu(2)SnX(3) (X = S, Se): A first-principles investigation. Physical Review B, 84 (7), 075213.

Jackson, A., Allsopp, D. and Walsh, A., 2011. LED lighting: oxidation of GaN from ab initio thermodynamic modelling. In: DTC Summer Showcase 2012, 2012-07-09 - 2013-04-13, Bath.

Walsh, A., Catlow, C. R. A., Smith, A. G. H., Sokol, A. A. and Woodley, S. M., 2011. Strontium migration assisted by oxygen vacancies in SrTiO3 from classical and quantum mechanical simulations. Physical Review B, 83 (22), 220301.

Payne, D. J., Robinson, M. D. M., Egdell, R. G., Walsh, A., McNulty, J., Smith, K. E. and Piper, L. F. J., 2011. The nature of electron lone pairs in BiVO4. Applied Physics Letters, 98 (21), 212110.

Chen, S. Y., Walsh, A., Yang, J. H., Gong, X. G., Sun, L., Yang, P. X., Chu, J. H. and Wei, S. H., 2011. Compositional dependence of structural and electronic properties of Cu(2)ZnSn(S,Se)(4) alloys for thin film solar cells. Physical Review B, 83 (12), 125201.

Walsh, A., Sokol, A. A. and Catlow, C. R. A., 2011. Free energy of defect formation: Thermodynamics of anion Frenkel pairs in indium oxide. Physical Review B, 83 (22), 224105.

Catlow, C. R. A., Sokol, A. A. and Walsh, A., 2011. Microscopic origins of electron and hole stability in ZnO. Chemical Communications, 47 (12), pp. 3386-3388.

Walsh, A., Woodley, S. M., Catlow, C. R. A. and Sokol, A. A., 2011. Potential energy landscapes for anion Frenkel-pair formation in ceria and india. Solid State Ionics, 184 (1), pp. 52-56.

Walsh, A., Payne, D. J., Egdell, R. G. and Watson, G. W., 2011. Stereochemistry of post-transition metal oxides: revision of the classical lone pair model. Chemical Society Reviews, 40 (9), pp. 4455-4463.

Zhang, K. H. L., Walsh, A., Catlow, C. R. A., Lazarov, V. K. and Egdell, R. G., 2010. Surface energies control the self-organization of oriented in (2)O(3) Nanostructures on cubic zirconia. Nano Letters, 10 (9), pp. 3740-3746.

Catlow, C. R. A., Guo, Z. X., Miskufova, M., Shevlin, S. A., Smith, A. G. H., Sokol, A. A., Walsh, A., Wilson, D. J. and Woodley, S. M., 2010. Advances in computational studies of energy materials. Philosophical Transactions of the Royal Society A - Mathematical Physical and Engineering Sciences, 368 (1923), pp. 3379-3456.

Chen, S. Y., Gong, X. G., Walsh, A. and Wei, S. H., 2010. Defect physics of the kesterite thin-film solar cell absorber Cu(2)ZnSnS(4). Applied Physics Letters, 96 (2), 021902.

Walsh, A., 2010. Defect processes in a PbS metal organic framework: a quantum-confined hybrid semiconductor. Journal of Physical Chemistry Letters, 1 (8), pp. 1284-1287.

Huda, M. N., Yan, Y. F., Walsh, A., Wei, S. H., Turner, J. A. and Al-Jassim, M. M., 2010. Delafossite-alloy photoelectrodes for PEC hydrogen production: a density functional theory study. In: Idriss, H. and Wang, H., eds. Solar Hydrogen and Nanotechnology V. Vol. 7770. 77700F ed. Bellingham: Spie-Int Soc Optical Engineering, 77700F. (Proceedings of SPIE-The International Society for Optical Engineering)

Kleiman-Shwarsctein, A., Huda, M. N., Walsh, A., Yan, Y. F., Stucky, G. D., Hu, Y. S., Al-Jassim, M. M. and McFarland, E. W., 2010. Electrodeposited aluminum-doped alpha-Fe(2)O(3) photoelectrodes: experiment and theory. Chemistry of Materials, 22 (2), pp. 510-517.

Korber, C., Krishnakumar, V., Klein, A., Panaccione, G., Torelli, P., Walsh, A., Da Silva, J. L. F., Wei, S. H., Egdell, R. G. and Payne, D. J., 2010. Electronic structure of In(2)O(3) and Sn-doped In(2)O(3) by hard x-ray photoemission spectroscopy. Physical Review B, 81 (16), 165207.

Huda, M. N., Walsh, A., Yan, Y. F., Wei, S. H. and Al-Jassim, M. M., 2010. Electronic, structural, and magnetic effects of 3d transition metals in hematite. Journal of Applied Physics, 107 (12), 123712.

Walsh, A. and Woodley, S. M., 2010. Evolutionary structure prediction and electronic properties of indium oxide nanoclusters. Physical Chemistry Chemical Physics, 12 (30), pp. 8446-8453.

O'Neil, D. H., Walsh, A., Jacobs, R. M. J., Kuznetsov, V. L., Egdell, R. G. and Edwards, P. P., 2010. Experimental and density-functional study of the electronic structure of In(4)Sn(3)O(12). Physical Review B, 81 (8), 085110.

Chen, S. Y., Yang, J. H., Gong, X. G., Walsh, A. and Wei, S. H., 2010. Intrinsic point defects and complexes in the quaternary kesterite semiconductor Cu(2)ZnSnS(4). Physical Review B, 81 (24), 245204.

Sokol, A. A., Catlow, C. R. A., Miskufova, M., Shevlin, S. A., Al-Sunaidi, A. A., Walsh, A. and Woodley, S. M., 2010. On the problem of cluster structure diversity and the value of data mining. Physical Chemistry Chemical Physics, 12 (30), pp. 8438-8445.

Deng, H. X., Li, J. B., Li, S. S., Xia, J. B., Walsh, A. and Wei, S. H., 2010. Origin of antiferromagnetism in CoO: A density functional theory study. Applied Physics Letters, 96 (16), 162508.

Sokol, A. A., Walsh, A. and Catlow, C. R. A., 2010. Oxygen interstitial structures in close-packed metal oxides. Chemical Physics Letters, 492 (1-3), pp. 44-48.

Walsh, A. and Catlow, C. R. A., 2010. Photostimulated reduction processes in a titania hybrid metal-organic framework. ChemPhysChem, 11 (11), pp. 2341-2344.

Chen, S. Y., Walsh, A., Luo, Y., Yang, J. H., Gong, X. G. and Wei, S. H., 2010. Wurtzite-derived polytypes of kesterite and stannite quaternary chalcogenide semiconductors. Physical Review B, 82 (19), 195203.

Scanlon, D., Morgan, B., Watson, G. and Walsh, A., 2009. Acceptor Levels in p-Type Cu2O: Rationalizing Theory and Experiment. Physical Review Letters, 103 (9), 096405.

Chen, S., Gong, X. G., Walsh, A. and Wei, S.-H., 2009. Crystal and electronic band structure of Cu2ZnSnX4 (X=S and Se) photovoltaic absorbers: first-principles insights. Applied Physics Letters, 94 (4), 041903.

Scanlon, D. O., Walsh, A., Morgan, B. J., Watson, G. J., Payne, D. J. and Egdell, R. G., 2009. Effect of Cr substitution on the electronic structure of CuAl1−xCrxO2. Physical Review B, 79 (3), 035101.

Da Silva, J. L. F., Walsh, A., Wei, S. H. and Lee, H., 2009. Atomistic origins of the phase transition mechanism in Ge(2)Sb(2)Te(5). Journal of Applied Physics, 106 (11), 113509.

Walsh, A., Yan, Y., Huda, M. N., Al-Jassim, M. M. and Wei, S. H., 2009. Band edge electronic structure of BiVO(4): elucidating the role of the Bi s and V d orbitals. Chemistry of Materials, 21 (3), pp. 547-551.

Walsh, A., Da Silva, J. L. F. and Wei, S. H., 2009. Comment on "Theoretical description of carrier mediated magnetism in cobalt doped ZnO'' Reply. Physical Review Letters, 102 (15), 159702.

Scanlon, D. O., Walsh, A., Morgan, B. J. and Watson, G. W., 2009. Competing defect mechanisms and hydrogen adsorption on Li-Doped MgO low index surface : a DFT+U study. e-Journal of Surface Science and Nanotechnology, 7, pp. 395-404.

Walsh, A., Wei, S. H., Chen, S. Y. and Gong, X. G., 2009. Design of quaternary chalcogenide photovoltaic absorbers through cation mutation. In: 2009 34th IEEE Photovoltaic Specialists Conference, Vols 1-3. New York: IEEE, pp. 1803-1806. (IEEE Photovoltaic Specialists Conference)

Yang, J. H., Chen, S. Y., Yin, W. J., Gong, X. G., Walsh, A. and Wei, S. H., 2009. Electronic structure and phase stability of MgTe, ZnTe, CdTe, and their alloys in the B3, B4, and B8 structures. Physical Review B, 79 (24), 245202.

Godinho, K. G., Walsh, A. and Watson, G. W., 2009. Energetic and electronic structure analysis of intrinsic defects in SnO(2). Journal of Physical Chemistry C, 113 (1), pp. 439-448.

Huda, M. N., Yan, Y. F., Walsh, A., Wei, S. H. and Al-Jassim, M. M., 2009. Group-IIIA versus IIIB delafossites: Electronic structure study. Physical Review B, 80 (3), 035205.

Walsh, A., Da Silva, J. L. F. and Wei, S. H., 2009. Interplay between order and disorder in the high performance of amorphous transparent conducting oxides. Chemistry of Materials, 21 (21), pp. 5119-5124.

Walsh, A., Catlow, C. R. A., Sokol, A. A. and Woodley, S. M., 2009. Physical properties, intrinsic defects, and phase stability of indium sesquioxide. Chemistry of Materials, 21 (20), pp. 4962-4969.

Chen, S. Y., Yin, W. J., Yang, J. H., Gong, X. G., Walsh, A. and Wei, S. H., 2009. Quaternary semiconductors with positive crystal field splitting: Potential high-efficiency spin-polarized electron sources. Applied Physics Letters, 95 (5), 052102.

Li, Y. H., Walsh, A., Chen, S. Y., Yin, W. J., Yang, J. H., Li, J. B., Da Silva, J. L. F., Gong, X. G. and Wei, S. H., 2009. Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors. Applied Physics Letters, 94 (21), 212109.

Yan, Y. F., Walsh, A., Da Silva, J. L. F., Wei, S. H. and Al-Jassim, M., 2009. Structural, electronic, and optical properties of the In(2)O(3)(ZnO)(n) system. In: 34th Ieee Photovoltaic Specialists Conference, Vols 1-3. New York: IEEE, pp. 2234-2236. (IEEE Photovoltaic Specialists Conference)

Huda, M. N., Yan, Y. F., Walsh, A., Wei, S. H. and Al-Jassim, M. M., 2009. Symmetry-breaking-induced enhancement of visible light absorption in delafossite alloys. Applied Physics Letters, 94 (25), 251907.

Walsh, A., Ahn, K. S., Shet, S., Huda, M. N., Deutsch, T. G., Wang, H. L., Turner, J. A., Wei, S. H., Yan, Y. F. and Al-Jassim, M. M., 2009. Ternary cobalt spinel oxides for solar driven hydrogen production: Theory and experiment. Energy & Environmental Science, 2 (7), pp. 774-782.

Da Silva, J. L. F., Walsh, A. and Wei, S. H., 2009. Theoretical investigation of atomic and electronic structures of Ga(2)O(3)(ZnO)(6). Physical Review B, 80 (21), 214118.

Arnold, T., Payne, D. J., Bourlange, A., Hu, J. P., Egdell, R. G., Piper, L. F. J., Colakerol, L., Masi, A., Glans, P. A., Learmonth, T., Smith, K. E., Guo, J., Scanlon, D. O., Walsh, A., Morgan, B. and Watson, G. W., 2009. X-ray spectroscopic study of the electronic structure of CuCrO(2). Physical Review B, 79 (7), 075102.

Scanlon, D. O., Walsh, A., Morgan, B. J. and Watson, G. W., 2008. An ab initio Study of Reduction of V2O5 through the Formation of Oxygen Vacancies and Li Intercalation. Journal of Physical Chemistry C, 112 (26), pp. 9903-9911.

Walsh, A., Da Silva, J. L. F. and Wei, S.-H., 2008. Theoretical description of carrier mediated magnetism in cobalt doped ZnO. Physical Review Letters, 100 (25), 256401.

Walsh, A., Da Silva, J. L. F., Wei, S.-H., Korber, C., Klein, A., Piper, L. F. J., DeMasi, A., Smith, K. E., Panaccione, G., Torelli, P., Payne, D. J., Bourlange, A. and Egdell, R. G., 2008. Nature of the band gap of In2O3revealed by first-principles calculations and x-ray spectroscopy. Physical Review Letters, 100 (16), 167402.

Godinho, K. G., Watson, G. W., Walsh, A., Green, A. J. H., Payne, D. J., Harmer, J. and Egdell, R. G., 2008. A comparative study of the electronic structures of SrCu2O2 and PbCu2O2 by density functional theory, high resolution X-ray photoemission and electron paramagnetic resonance spectroscopy. Journal of Materials Chemistry, 18 (24), pp. 2798-2806.

Zhu, Y. Z., Chen, G. D., Ye, H. G., Walsh, A., Moon, C. Y. and Wei, S. H., 2008. Electronic structure and phase stability of MgO, ZnO, CdO, and related ternary alloys. Physical Review B, 77 (24), 245209.

Walsh, A., Yan, Y. F., Al-Jassim, M. M. and Wei, S. H., 2008. Electronic, energetic, and chemical effects of intrinsic defects and Fe-doping of CoAl2O4: A DFT+U study. Journal of Physical Chemistry C, 112 (31), pp. 12044-12050.

Walsh, A. and Wei, S. H., 2008. Filling the green gap: A first-principles study of the LiMg1-xZnxN alloy. Physica Status Solidi (C), 5 (6), pp. 2326-2328.

Walsh, A., Yan, Y., Al-Jassim, M. and Wei, S. H., 2008. INOR 955-First-principles examination of the Co-Fe-Al oxide spinel system for water splitting. Abstracts of Papers of the American Chemical Society, 235.

Da Silva, J. L. F., Walsh, A. and Lee, H. L., 2008. Insights into the structure of the stable and metastable (GeTe)(m)(Sb(2)Te(3))(n) compounds. Physical Review B, 78 (22), 224111.

Walsh, A., Da Silva, J. L. F. and Wei, S. H., 2008. Origins of band-gap renormalization in degenerately doped semiconductors. Physical Review B, 78 (7), 075211.

Scanlon, D. O., Walsh, A., Morgan, B. J., Nolan, M., Fearon, J. and Watson, G. W., 2007. Surface sensitivity in lithium-doping of MgO : A density functional theory study with correction for on-site Coulomb interactions. Journal of Physical Chemistry C, 111 (22), pp. 7971-7979.

Payne, D. J., Egdell, R. G., Law, D. S. L., Glans, P. A., Learmonth, T., Smith, K. E., Guo, J. H., Walsh, A. and Watson, G. W., 2007. Experimental and theoretical study of the electronic structures of alpha-PbO and beta-PbO2. Journal of Materials Chemistry, 17 (3), pp. 267-277.

Payne, D. J., Egdell, R. G., Paolicelli, G., Offi, F., Panaccione, G., Lacovig, P., Monaco, G., Vanko, G., Walsh, A., Watson, G. W., Guo, J., Beamson, G., Glans, P. A., Learmonth, T. and Smith, K. E., 2007. Nature of electronic states at the Fermi level of metallic beta-PbO2 revealed by hard x-ray photoemission spectroscopy. Physical Review B, 75 (15), 153102.

Walsh, A. and Watson, G. W., 2007. Polymorphism in bismuth stannate: A first-principles study. Chemistry of Materials, 19 (21), pp. 5158-5164.

Walsh, A., Wei, S. H., Yan, Y., Al-Jassim, M. M. and Turner, J. A., 2007. Structural, magnetic, and electronic properties of the Co-Fe-Al oxide spinel system: Density-functional theory calculations. Physical Review B, 76 (16), 165119.

Walsh, A., Watson, G. W., Payne, D. J., Atkinson, G. and Egdell, R. G., 2006. A theoretical and experimental study of the distorted pyrochlore Bi2Sn2O7. Journal of Materials Chemistry, 16 (34), pp. 3452-3458.

Payne, D. J., Egdell, R. G., Walsh, A., Watson, G. W., Guo, J., Glans, P. A., Learmonth, T. and Smith, K. E., 2006. Electronic origins of structural distortions in post-transition metal oxides: Experimental and theoretical evidence for a revision of the lone pair model. Physical Review Letters, 96 (15), 157403.

Walsh, A., Watson, G. W., Payne, D. J., Edgell, R. G., Guo, J. H., Glans, P. A., Learmonth, T. and Smith, K. E., 2006. Electronic structure of the alpha and delta phases of Bi2O3: A combined ab initio and x-ray spectroscopy study. Physical Review B, 73 (23), 235104.

Glans, P. A., Learmonth, T., Smith, K. E., Guo, J., Walsh, A., Watson, G. W., Terzi, F. and Egdell, R. G., 2005. Experimental and theoretical study of the electronic structure of HgO and Tl2O3. Physical Review B, 71 (23), 235109.

Walsh, A. and Watson, G. W., 2005. Influence of the anion on lone pair formation in Sn(II) monochalcogenides: A DFT study. Journal of Physical Chemistry B, 109 (40), pp. 18868-18875.

Walsh, A. and Watson, G. W., 2005. The origin of the stereochemically active Pb(II) lone pair: DFT calculations on PbO and PbS. Journal of Solid State Chemistry, 178 (5), pp. 1422-1428.

Payne, D. J., Egdell, R. G., Hao, W., Foord, J. S., Walsh, A. and Watson, G. W., 2005. Why is lead dioxide metallic? Chemical Physics Letters, 411 (1-3), pp. 181-185.

Glans, P. A., Learmonth, T., McGuinness, C., Smith, K. E., Guo, J. H., Walsh, A., Watson, G. W. and Egdell, R. G., 2004. On the involvement of the shallow core 5d level in the bonding in HgO. Chemical Physics Letters, 399 (1-3), pp. 98-101.

This list was generated on Fri Jul 3 21:47:16 2015 IST.