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Items by Walsh, Dr. Aron

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Number of items: 133.

2014

Tiana, D., Hendon, C.H., Walsh, A. and Vaid, T.P., 2014. Computational screening of structural and compositional factors for electrically conductive coordination polymers. Physical Chemistry Chemical Physics, 16 (28), pp. 14463-14472.

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.

Butler, K. T. and Walsh, A., 2014. Forthcoming. Ultra-thin oxide films for band engineering : Design principles and numerical experiments. Thin Solid Films, 559, pp. 64-68.

Frost, J.M., Butler, K.T., Brivio, F., Hendon, C.H., Van Schilfgaarde, M. and Walsh, A., 2014. Atomistic origins of high-performance in hybrid halide perovskite solar cells. Nano Letters, 14 (5), pp. 2584-2590.

Hendon, C.H., Carbery, D.R. and Walsh, A., 2014. Three-electron two-centred bonds and the stabilisation of cationic sulfur radicals. Chemical Science, 5 (4), pp. 1390-1395.

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.

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.

Buckeridge, J., Scanlon, D.O., Walsh, A. and Catlow, C.R.A., 2014. Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds. Computer Physics Communications, 185 (1), pp. 330-338.

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.

Bristow, J., Tiana, D., Parker, S. C. and Walsh, A., 2014. Defect chemistry of Ti and Fe impurities and aggregates in Al 2 O 3. Journal of Materials Chemistry A

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.

Skelton, J. M., Parker, S. C., Togo, A., Tanaka, I. and Walsh, A., 2014. Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles. Physical Review B, 89, 205203.

2013

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.

Hendon, C. H., Tiana, D., Murray, A. T., Carbery, D. R. and Walsh, A., 2013. Helical frontier orbitals of conjugated linear molecules. Chemical Science, 4 (11), pp. 4278-4284.

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).

Brivio, F., Walker, A. B. and Walsh, A., 2013. Structural and electronic properties of hybrid perovskites for high-efficiency thin-film photovoltaics from first-principles. APL Materials, 1 (4), 042111.

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.

Jackson, A. J. and Walsh, A., 2013. Towards practical kesterite photovoltaics: ab initio thermodynamics. In: MC11, 2013-07-07 - 2013-07-11, Warwick.

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.

Burton, L. A. and Walsh, A., 2013. Band alignment in SnS thin-film solar cells : Possible origin of the low conversion efficiency. Applied Physics Letters, 102 (13), 132111.

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.

Hendon, C. H., Tiana, D., Vaid, T. P. and Walsh, A., 2013. Thermodynamic and electronic properties of tunable II–VI and IV–VI semiconductor based metal–organic frameworks from computational chemistry. Journal of Materials Chemistry C, 1 (1), pp. 95-100.

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.

2012

Burton, L. A. and Walsh, A., 2012. A photoactive titanate with a stereochemically active Sn lone pair : Electronic and crystal structure of Sn2TiO4 from computational chemistry. Journal of Solid State Chemistry, 196, pp. 157-160.

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.

Dufton, J. T. R., Walsh, A., Panchmatia, P. M., Peter, L. M., Colombara, D. and Islam, M. S., 2012. Structural and electronic properties of CuSbS 2 and CuBiS 2: Potential absorber materials for thin-film solar cells. Physical Chemistry Chemical Physics, 14 (20), pp. 7229-7233.

2011

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., 2011. Surface oxygen vacancy origin of electron accumulation in indium oxide. Applied Physics Letters, 98 (26), 261910.

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.

2010

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.

Walsh, A. and Catlow, C. R. A., 2010. Structure, stability and work functions of the low index surfaces of pure indium oxide and Sn-doped indium oxide (ITO) from density functional theory. Journal of Materials Chemistry, 20 (46), pp. 10438-10444.

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.

2009

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., Morgan, B. J., Watson, G. W. and Walsh, A., 2009. Acceptor levels in p-type Cu(2)O: rationalizing theory and experiment. Physical Review Letters, 103 (9), 096405.

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.

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)

Scanlon, D. O., Walsh, A., Morgan, B. J., Watson, G. W., Payne, D. J. and Egdell, R. G., 2009. Effect of Cr substitution on the electronic structure of CuAl(1-x)Cr(x)O(2). Physical Review B, 79 (3), 035101.

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.

Chen, S., Gong, X. G., Walsh, A. and Wei, S.-H., 2009. Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II-VI and I-III-VI2 compounds. Physical Review B, 79 (16), 165211.

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., Da Silva, J. L. F., Yan, Y. F., Al-Jassim, M. M. and Wei, S. H., 2009. Origin of electronic and optical trends in ternary In(2)O(3)(ZnO)(n) transparent conducting oxides (n=1,3,5): Hybrid density functional theory calculations. Physical Review B, 79 (7), 073105.

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.

Scanlon, D. O., Walsh, A. and Watson, G. W., 2009. Understanding the p-type conduction properties of the transparent conducting oxide CuBO(2): a density functional theory analysis. Chemistry of Materials, 21 (19), pp. 4568-4576.

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. J. and Watson, G. W., 2009. X-ray spectroscopic study of the electronic structure of CuCrO(2). Physical Review B, 79 (7), 075102.

2008

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.

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.

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.

2007

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.

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.

Walsh, A. and Wei, S. H., 2007. Theoretical study of stability and electronic structure of Li(Mg,Zn)N alloys: A candidate for solid state lighting. Physical Review B, 76 (19), 195208.

2006

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.

2005

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.

2004

Walsh, A. and Watson, G. W., 2004. Electronic structures of rocksalt, litharge, and herzenbergite SnO by density functional theory. Physical Review B, 70 (23), 235114.

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 Tue Jul 29 15:06:33 2014 IST.