Search or filter publications

Filter by type:

Filter by publication type

Filter by year:

to

Results

  • Showing results for:
  • Reset all filters

Search results

  • REPORT
    Bailey CL, Wander A, Searle BG, Harrison NMet al., 2010,

    Implementation of Nudged Elastic Band in CRYSTAL

    , Dl Technical Report, Publisher: STFC Daresbury Laboratory, DL-TR-2005-003
  • 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
  • CONFERENCE PAPER
    Chew SC, Liborio LM, Harrison NM, 2010,

    An Ab initio study of CuGaSe2 (001) surface

    , Pages: 689-692

    Hybrid density functional calculations have been used to study the atomic and electronic structure of three proposed models for the (4x1) surface reconstruction in the chalcopyrite CuGaSe 2 (001) surface. The proposed surface models have been created through Se vacancies, Cu vacancies and Ga substituting Cu type of defects. This structural richness increases the possibility for engineering the CuGaSe 2 /CdS heterogeneous interface by surface control during growth.

  • JOURNAL ARTICLE
    De Fusco GC, Montanari B, Harrison NM, 2010,

    Half-metallicity in the ferrimagnet Nb(TCNE)(2) from first principles

    , PHYSICAL REVIEW B, Vol: 82, ISSN: 1098-0121
  • 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.

  • JOURNAL ARTICLE
    Kaur R, Mallia G, Harrison NM, 2010,

    A hybrid exchange density functional study of CrO<inf>2</inf> as a spin polarised material for spintronics

    , Nanotechnology 2010: Electronics, Devices, Fabrication, MEMS, Fluidics and Computational - Technical Proceedings of the 2010 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2010, Vol: 2, Pages: 613-616

    Hybrid exchange density functional theory calculations have been carried out to investigate the effects of strain due to a distortion of the lattice parameter(s) on the electronic properties of CrO 2 , a half metallic ferromagnet. The variation in the density of states near the Fermi level for the majority spin states and the bandgap in the minority spin channel are reported. Understanding such variations is vital to study interface properties of heterostructures based on CrO 2 .

  • 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.

  • CONFERENCE PAPER
    Montanari B, Harrison NM, 2010,

    Spin dependent transport in carbon nanostructures

    , Pages: 211-214
  • REPORT
    Tomic S, Searle BG, Wander A, Harrison NM, Dent A, Mosselmans JFW, Inglesfield JEet al., 2010,

    The DL EXCURV Package

    , The DL EXCURV Package, Publisher: STFC Daresbury Laboratory, DL-TR-2005-001
  • JOURNAL ARTICLE
    Virk N, Montanari B, Harrison NM, 2010,

    Ab-initio investigation of graphane

    , Nanotechnology 2010: Advanced Materials, CNTs, Particles, Films and Composites - Technical Proceedings of the 2010 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2010, Vol: 1, 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.

  • JOURNAL ARTICLE
    Bailey CL, Mukhopadhyay S, Wander A, Searle BG, Harrison NMet al., 2009,

    Structure and Stability of alpha-AlF3 Surfaces

    , JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 113, Pages: 4976-4983, ISSN: 1932-7447
  • 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
  • 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
  • JOURNAL ARTICLE
    Liborio L, Mallia G, Harrison N, 2009,

    Electronic structure of the Ti4O7 Magneacuteli phase

    , PHYSICAL REVIEW B, Vol: 79, ISSN: 1098-0121
  • 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 ab initio investigation

    , PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 11, Pages: 5664-5673, ISSN: 1463-9076
  • JOURNAL ARTICLE
    Pisani L, Montanari B, Harrison NM, 2009,

    Stability of the ferromagnetic state in a mixed sp(2)-sp(3) carbon system

    , PHYSICAL REVIEW B, Vol: 80, ISSN: 1098-0121
  • CONFERENCE PAPER
    Tomic S, Harrison NM, 2009,

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

    , 29th International Conference on Physics of Semiconductors, Publisher: AMER INST PHYSICS, Pages: 65-66, ISSN: 0094-243X
  • 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
  • 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
  • CONFERENCE PAPER
    Bailey CL, Mukhopadhyay S, Wander A, Harrison NMet al., 2008,

    Investigating the Lewis acidity of aluminium fluoride surfacesa

    , 17th International Vacuum Congress/13th International Conference on Surface Science/International Conference on Nanoscience and Technology, Publisher: IOP PUBLISHING LTD, ISSN: 1742-6588
  • CONFERENCE PAPER
    Bailey CL, Mukhopadhyay S, Wander A, Searle BG, Harrison NMet al., 2008,

    First principles characterisation of aluminium trifluoride catalysts

    , Conference on Ab Initio Simulation of Crystalline Solids, Publisher: IOP PUBLISHING LTD, ISSN: 1742-6588
  • 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 AlF 3 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 NH 3 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.

  • JOURNAL ARTICLE
    Bailey CL, Wander A, Mukhopadhyay S, Searle BG, Harrison NMet al., 2008,

    Adsorption of HF and HCl on the beta-AlF(3) (100) surface

    , PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 10, Pages: 2918-2924, ISSN: 1463-9076
  • JOURNAL ARTICLE
    Bailey CL, Wander A, Mukhopadhyay S, Searle BG, Harrison NMet al., 2008,

    Characterization of Lewis acid sites on the (100) surface of beta-AlF(3): Ab initio calculations of NH(3) adsorption

    , JOURNAL OF CHEMICAL PHYSICS, Vol: 128, ISSN: 0021-9606
  • 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: 1098-0121
  • JOURNAL ARTICLE
    Habgood M, Harrison N, 2008,

    An ab initio study of oxygen adsorption on tin dioxide

    , SURFACE SCIENCE, Vol: 602, Pages: 1072-1079, ISSN: 0039-6028
  • 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: 1098-0121
  • 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: 1098-0121
  • 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
  • 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-+

This data is extracted from the Web of Science and reproduced under a licence from Thomson Reuters. You may not copy or re-distribute this data in whole or in part without the written consent of the Science business of Thomson Reuters.

Request URL: http://wlsprd.imperial.ac.uk:80/respub/WEB-INF/jsp/search-t4-html.jsp Request URI: /respub/WEB-INF/jsp/search-t4-html.jsp Query String: id=613&limit=30&page=3&respub-action=search.html Current Millis: 1508293125404 Current Time: Wed Oct 18 03:18:45 BST 2017