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• Journal article
  Bailey CL, Liborio L, Mallia G, Tomic S, Harrison NMet al., 2010,

  Defect physics of CuGaS₂

  , PHYSICAL REVIEW B, Vol: 81, ISSN: 2469-9950
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  • Citations: 53
• Journal article
  Busayaporn W, Torrelles X, Wander A, Tomic S, Ernst A, Montanari B, Harrison NM, Bikondoa O, Joumard I, Zegenhagen J, Cabailh G, Thornton G, Lindsay Ret al., 2010,

  Geometric structure of TiO₂(110)(1X1): Confirming experimental conclusions

  , PHYSICAL REVIEW B, Vol: 81, ISSN: 1098-0121
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  • Citations: 30
• Journal article
  Bailey CL, Liborio L, Mallia G, Tomić S, Harrison NMet al., 2010,

  Calculating charged defects using CRYSTAL

  , Journal of Physics: Conference Series, Vol: 242, ISSN: 1742-6588

  The methodology for the calculation of charged defects using the CRYSTAL program is discussed. Two example calculations are used to illustrate the methodology: He+ ions in a vacuum and two intrinsic charged defects, Cu vacancies and Ga substitution for Cu, in the chalcopyrite CuGaS2. © 2010 IOP Publishing Ltd.

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  • Citations: 6
• Conference paper
  Harrison NM, Virk N, Montanari B, 2010,

  Ab initio investigation of Graphene Based Systems

  , http://www.nsti.org/procs/Nanotech2010v1/2/W40.311, Nanotech 2010, Publisher: Nano Science and Technology Institute, Pages: 296-299

  First-principles calculations employing the hybrid exchange functional B3LYP are used to determine the structural parameters, electronic structure and associated properties of a graphene sheet, graphane chair and graphane boat confirmations. Graphane is found to have a band gap corresponding to an electronic insulator at room temperature. The relative performance of the B3LYP functional in comparison to calculations employing generalized gradient approximations (PBE) is also assessed. The B3LYP functional finds the band gap to be almost double that predicted by PBE methods. The choice of functional is found to be insignificant in the determination of the structural parameters.

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• Conference paper
  Tomic S, Harrison NM, 2010,

  Electronic structure of III-V’s semiconductors from B3LYP and PBE0 functionals

  , 29th International Conference on the Physics of Semiconductors, Publisher: American Institute of Physics, Pages: 65-66

  Details of the band gaps within semiconductor materials are of paramount importance to a wide range of technological applications. We present the results of two hybrid exchange, B3LYP and PBE0, approximations to density functional theory for the band gaps of zinc-blend and wurtzite structured III-V materials. Agreement with experimentally derived band gaps at characteristic points in the first Brillouin zone is at least as good as that obtained with correlated calculations, perturbation theories and screened exchange functionals. Using experimental lattice constancies for unite cells we conclude that B3LYP functional provides results on energy gaps that are close to experimental values than with PBE0.

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• Journal article
  Bailey CL, Mukhopadhyay S, Wander A, Searle BG, Carr JM, Harrison NMet al., 2010,

  Reactivity of the β-AlF₃(100) surface: defects, fluorine mobility and catalysis of the CCl₂F₂ dismutation reaction

  , PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 12, Pages: 6124-6134, ISSN: 1463-9076
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  • Citations: 10
• Conference paper
  Kaur R, Mallia G, Yates KA, Harrison NMet al., 2010,

  Computer Simulations of CrO2 as a Spin Polarized Material for Spintronics

  , http://www.nsti.org/procs/Nanotech2010v2/10/T30.102, Nanotech 2010, Publisher: NSTI, Pages: 613-616

  Despite theoretical predictions of chromium dioxide being a half-metallic ferromagnet. Devices based on chromium dioxide have performed poorly. One major issue is the influence of defects on the electronic structure and magnetic properties as well as variations of these properties at surfaces and interfaces. The primary objective of this research is to model point defects in bulk chromium dioxide and at the surface. Here, hybrid density functional theory calculations are used to investigate two point defect candidates: oxygen vacancies and chromium interstitials. The results of this research will be discussed and compared with Yates surface data of chromium dioxide.

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• Conference paper
  Montanari B, Harrison NM, 2010,

  Spin Dependent Transport in Carbon Nanostructures

  , http://www.nsti.org/procs/Nanotech2010v1/2/W21.303, Nanotech 2010, Publisher: NSTI, Pages: 211-214

  A theoretical investigation of the electronic and magnetic structure in carbon nanoribbons, defective graphene and carbon peapod structures. The critical importance of electron correlation in the emergent behaviour will be demonstrated for; the generation of long range magnetic interactions, spin dependent transport and the localisation of well defined spin qubits.

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• Conference paper
  Chew S, Liborio L, Harrison NM, 2010,

  An Ab Initio Study of CuGaSe2 (001) Surface

  , Nanotech 2010, Publisher: NSTI, Pages: 689-692

  The chalcopyrite material CuIn1-xGaxSe2 makes one of the best performing devices for thin film solar cells. Despite this, there is still a lack of understanding of some of the fundamental properties of the material. CuGaSe2 based solar cells show only an efficiency of 9.5%, approximately half the efficiency of Cu(In,Ga)Se2 based solar cells. It is important to investigate surface and bulk properties of the material, and its defect states to improve solar cell efficiency. The study will begin by investigating the CuGaSe2 (001) polar surface under a variety of growth conditions by ab initio theoretical studies. Experimental studies on this surface have already been done (Deniozou et al., 2005a, Deniozou et al., 2005b), and LEED characterization of the surface shows clear (4x1) reconstruction without faceting for CuGaSe2 grown under moderate Cu-excess conditions. The sample grown under low Cu-excess conditions exhibits steps/facets, and the sample at higher Cu-excess exhibits weaker reconstruction. Our study will complement the above experimental investigations by identifying the stable surface structures of the CuGaSe2 (001) reconstruction, and analyzing their surface states and resonance. Total energy electronic structure calculations based on the implementation of Density Functional Theory (DFT) in the CRYSTAL code (http://www.crystal.unito.it/) will be used.

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• Journal article
  Pisani L, Montanari B, Harrison NM, 2009,

  Stability of the ferromagnetic state in a mixed <i>sp</i><SUP>2</SUP>-<i>sp</i><SUP>3</SUP> carbon system

  , PHYSICAL REVIEW B, Vol: 80, ISSN: 1098-0121
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  • Citations: 6
• Journal article
  Warner JH, Ruemmeli MH, Ge L, Gemming T, Montanari B, Harrison NM, Buechner B, Briggs GADet al., 2009,

  Structural transformations in graphene studied with high spatial and temporal resolution

  , NATURE NANOTECHNOLOGY, Vol: 4, Pages: 500-504, ISSN: 1748-3387
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  • Citations: 191
• Journal article
  Liborio L, Mallia G, Harrison N, 2009,

  Electronic structure of the Ti₄O₇ Magneacuteli phase

  , PHYSICAL REVIEW B, Vol: 79, ISSN: 1098-0121
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  • Citations: 74
• Journal article
  Ge L, Jefferson JH, Montanari B, Harrison NM, Pettifor DG, Briggs GADet al., 2009,

  Effects of Doping on Electronic Structure and Correlations in Carbon Peapods

  , ACS NANO, Vol: 3, Pages: 1069-1076, ISSN: 1936-0851
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  • Citations: 15
• Journal article
  Bailey CL, Mukhopadhyay S, Wander A, Searle BG, Harrison NMet al., 2009,

  Structure and Stability of α-AlF₃ Surfaces

  , JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 113, Pages: 4976-4983, ISSN: 1932-7447
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  • Citations: 48
• Journal article
  De Fusco GC, Pisani L, Montanari B, Harrison NMet al., 2009,

  Density functional study of the magnetic coupling in V(TCNE)₂

  , PHYSICAL REVIEW B, Vol: 79, ISSN: 1098-0121
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  • Citations: 30
• Journal article
  Makarowicz A, Bailey CL, Weiher N, Kemnitz E, Schroeder SLM, Mukhopadhyay S, Wander A, Searle BG, Harrison NMet al., 2009,

  Electronic structure of Lewis acid sites on high surface area aluminium fluorides: a combined XPS and <i>ab initio</i> investigation

  , PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 11, Pages: 5664-5673, ISSN: 1463-9076
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  • Citations: 45
• Conference paper
  Tomic S, Harrison NM, Jones TS, 2009,

  Absorption characteristics of intermediate band solar cell

  , 29th International Conference on Physics of Semiconductors, Publisher: AMER INST PHYSICS, Pages: 499-+, ISSN: 0094-243X
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  • Citations: 3
• Journal article
  Tomic S, Jones TS, Harrison NM, 2008,

  Absorption characteristics of a quantum dot array induced intermediate band: Implications for solar cell design

  , APPLIED PHYSICS LETTERS, Vol: 93, ISSN: 0003-6951
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  • Citations: 120
• Conference paper
  Tomic S, Harrison NM, Jones TS, 2008,

  Electronic structure of QD arrays: application to intermediate-band solar cells

  , 7th International Conference on Numerical Simulation of Optoelectronic Devices (NUSOD '07), Publisher: SPRINGER, Pages: 313-318, ISSN: 0306-8919
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  • Citations: 7
• Journal article
  Bailey CL, Wander A, Mukhopadhyay S, Searle BG, Harrison NMet al., 2008,

  Characterization of Lewis acid sites on the (100) surface of β-AlF₃:: <i>Ab initio</i> calculations of NH₃ adsorption

  , JOURNAL OF CHEMICAL PHYSICS, Vol: 128, ISSN: 0021-9606
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  • Citations: 9
• Journal article
  Bailey CL, Mukhopadhyay S, Wander A, Searle BG, Harrison NMet al., 2008,

  First principles characterisation of aluminium trifluoride catalysts

  , Journal of Physics: Conference Series, Vol: 117, ISSN: 1742-6588

  The recently discovered high surface area AlF3 catalyst is characterised with respect to surface composition and structure using calculations based on density functional theory. Under typical reaction conditions the surfaces are found to expose five fold coordinated Al reaction centres and to preferentially adsorb water. The acidic centres are probed using NH3 adsorption which binds strongly indicating strong Lewis acidity. The predicted temperature probed desorption spectrum has features from competing surfaces and features due to strong intermolecular interactions, which are used to interpret the observed spectrum. © 2008 IOP Publishing Ltd.

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  • Citations: 8
• Journal article
  Ge L, Montanari B, Jefferson JH, Pettifor DG, Harrison NM, Briggs GADet al., 2008,

  Modeling spin interactions in carbon peapods using a hybrid density functional theory

  , PHYSICAL REVIEW B, Vol: 77, ISSN: 2469-9950
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  • Citations: 29
• Journal article
  Wander A, Bailey CL, Mukhopadhyay S, Searle BG, Harrison NMet al., 2008,

  Steps, microfacets, and crystal morphology:: An ab initio study of β-AlF₃ surfaces

  , JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 112, Pages: 6515-6519, ISSN: 1932-7447
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  • Citations: 11
• Journal article
  Hu JP, Payne DJ, Egdell RG, Glans P-A, Learmonth T, Smith KE, Guo J, Harrison NMet al., 2008,

  On-site interband excitations in resonant inelastic x-ray scattering from Cu₂O

  , PHYSICAL REVIEW B, Vol: 77, ISSN: 2469-9950
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  • Citations: 69
• Journal article
  Warner JH, Watt AAR, Ge L, Porfyrakis K, Akachi T, Okimoto H, Ito Y, Ardavan A, Montanari B, Jefferson JH, Harrison NM, Shinohara H, Briggs GADet al., 2008,

  Dynamics of paramagnetic metallofullerenes in carbon nanotube peapods

  , NANO LETTERS, Vol: 8, Pages: 1005-1010, ISSN: 1530-6984
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  • Citations: 79
• Conference paper
  Tomic S, Montanari B, Harrison NM, 2008,

  The group III-V's semiconductor energy gaps predicted using the B3LYP hybrid functional

  , 13th International Conference on Modulated Semiconductor Structures (MSS13)/17th International Conference on Electronic Properties of 2-Dimensional Systems, Publisher: ELSEVIER SCIENCE BV, Pages: 2125-2127, ISSN: 1386-9477
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  • Citations: 145
• Journal article
  Pisani L, Montanari B, Harrison NM, 2008,

  A defective graphene phase predicted to be a room temperature ferromagnetic semiconductor

  , NEW JOURNAL OF PHYSICS, Vol: 10, ISSN: 1367-2630
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  • Citations: 132
• Journal article
  Habgood M, Harrison N, 2008,

  An <i>ab initio</i> study of oxygen adsorption on tin dioxide

  , SURFACE SCIENCE, Vol: 602, Pages: 1072-1079, ISSN: 0039-6028
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  • Citations: 42
• Journal article
  Liborio L, Harrison N, 2008,

  Thermodynamics of oxygen defective Magneli phases in rutile: A first-principles study

  , PHYSICAL REVIEW B, Vol: 77, ISSN: 2469-9950
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  • Citations: 83
• Conference paper
  Swaim JD, Mallia G, Harrison NM, 2008,

  A Theoretical Investigation of the Electronic Structure and Spin Polarization in CrO₂

  , Nanotechnology Conference and Trade Show (Nanotech 2008), Publisher: CRC PRESS-TAYLOR & FRANCIS GROUP, Pages: 709-+
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