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Search results

• Conference paper
  Mukhopadhyay S, Bailey CL, Wander A, Searle BG, Muryn CA, Schroeder SLM, Lindsay R, Weiher N, Harrison NMet al., 2007,

  Stability of the AlF3 (0 1 (1)over-bar 2) surface in H2O and HF environments: An investigation using hybrid density functional theory and atomistic thermodynamics

  , 24th European Conference on Surface Science (ECOSS-24), Pages: 4433-4437, ISSN: 0039-6028
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• Conference paper
  Silhanek AV, Jaime M, Harrison N, Batista CD, Amitsuka H, Nakatsuji S, Balicas L, Kim KH, Mydosh JAet al., 2007,

  Field induced metastabilities in U(Ru_0.96Rh_0.04)₂Si₂

  , 8th International Conference on Materials and Mechanisms of Superconductivity and High Temperature Superconductors, Publisher: ELSEVIER, Pages: 682-683, ISSN: 0921-4534
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• Journal article
  Harrison NM, Bailey C, Mukhopadhyay S, Wander Aet al., 2007,

  FLUO 30-Predicting the composition, structure and surface chemistry of AlF3 from first principles

  , ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol: 234, ISSN: 0065-7727
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• Journal article
  Gross U, Ruediger S, Kemnitz E, Brzezinka K-W, Mukhopadhyay S, Bailey C, Wander A, Harrison Net al., 2007,

  Vibrational analysis study of aluminum trifluoride phases

  , JOURNAL OF PHYSICAL CHEMISTRY A, Vol: 111, Pages: 5813-5819, ISSN: 1089-5639
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  • Citations: 69
• Journal article
  Mallia G, Harrison NM, 2007,

  Magnetic moment and coupling mechanism of iron-doped rutile TiO₂ from first principles

  , PHYSICAL REVIEW B, Vol: 75, ISSN: 2469-9950
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  • Citations: 47
• Software
  Dovesi R, Saunders VR, Roetti C, Orlando R, Zicovich-Wilson CM, Pascale F, Civalleri B, Doll K, Harrison NM, Bush IJ, D'Arco P, Llunell Met al., 2007,

  CRYSTAL06

  • Author Web Link
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• Journal article
  Pisani L, Chan JA, Montanari B, Harrison NMet al., 2007,

  Electronic structure and magnetic properties of graphitic ribbons

  , PHYSICAL REVIEW B, Vol: 75, ISSN: 1098-0121
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  • Citations: 579
• Conference paper
  Tomic S, Harrison NM, Jones TS, 2007,

  Electronic Structure of QD Arrays: Application to Intermediate-Band Solar Cells

  , NY, 7th International Conference on Numerical Simulation of Optoelectronic Devices (NUSOD '07), Publisher: IEEE
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• Report
  Bailey CL, Wander A, Mukhopadhyay S, Searle BG, Harrison NMet al., 2007,

  Ab Initio Surface Thermodynamics in Multi Component Environment

  , DL Technical Report, Daresbury Laboratory, Publisher: STFC Daresbury Laboratory, DL-TR-2007-004
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• Conference paper
  Tomic S, Howe P, Harrison NM, Jones TSet al., 2007,

  Analysis of strain-decay in InAs/GaAs(001) multilayer quantum dot growth

  , 28th International Conference on the Physics of Semiconductors (ICPS-28), Publisher: AMER INST PHYSICS, Pages: 89-+, ISSN: 0094-243X
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• Journal article
  Chan JA, Montanari B, Harrison NM, 2006,

  Ferromagnetism in Defective Polymerised C60

  , Pages: 523-540

  This chapter discusses ferromagnetism in defective polymerized C<inf>60</inf>. The cubic C<inf>60</inf> fullerene samples that are synthesized in a specific temperature region near the stability limit of the fullerene cages exhibit, when quenched to room temperature, ferromagnetism with Curie temperatures above ∼500 K. Several experimental studies have also shown that the presence of nonmetallic impurities has some effect on the magnetic behavior of carbon-based materials. It is found that to generate realistic defect structures, reactive force-field simulations under high pressure conditions are used to produce a number of different defective structures. It is observed that for the calculations with finite temperature, reactive force field molecular dynamics (MD) simulations are performed within the NVT ensemble with a time step of 0.1 fs and run until equilibrium was reached. The spin-density map of the ground state shows that the spin density localizes at the dangling bonds. This configuration has a total magnetic moment of 2.0 μ<inf>B</inf> per C<inf>60</inf> cage. It is found that the electronic band structures of these defective layers are all spin-polarized, with flat bands at the Fermi edge and insulating band gaps. © 2006 Elsevier B.V. All rights reserved.

  • Abstract
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  • Citations: 3
• Conference paper
  Pawlik P, Pawlik K, Davies HA, Kaszuwara W, Wyslocki JJ, Harrison N, Todd Iet al., 2006,

  Directly quenched bulk nanocrystalline (Pr, Dy)-(Fe, Co)-B-Zr-Ti hard magnets

  , Fall Symposium on Multicomponent Alloys and Intermetallic Compounds for Magnetic Applications and Nanotechnology, Publisher: ELSEVIER SCIENCE SA, Pages: 99-101, ISSN: 0925-8388
  • Author Web Link
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  • Citations: 15
• Journal article
  Mallia G, Dovesi R, Cora F, 2006,

  The anisotropy of dielectric properties in the orthorhombic and hexagonal structures of Anhydrite -: an <i>ab initio</i> and hybrid DFT study

  , PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, Vol: 243, Pages: 2935-2951, ISSN: 0370-1972
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  • Citations: 7
• Journal article
  Tomic S, Howe P, Harrison NM, Jones TSet al., 2006,

  Theoretical analysis of strain and strain decay in InAs/GaAs(001) multilayer quantum dot growth

  , JOURNAL OF APPLIED PHYSICS, Vol: 99, ISSN: 0021-8979
  • Author Web Link
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  • Citations: 29
• Journal article
  Murthy JK, Gross U, Rüdiger S, Rao VV, Kumar VV, Wander A, Bailey CL, Harrison NM, Kemnitz Eet al., 2006,

  Aluminum chloride as a solid is not a strong Lewis acid

  , JOURNAL OF PHYSICAL CHEMISTRY B, Vol: 110, Pages: 8314-8319, ISSN: 1520-6106
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  • Citations: 36
• Journal article
  Adamo C, Barone V, Bencini A, Broer R, Filatov M, Harrison NM, Illas F, Malrieu JP, Moreira IDRet al., 2006,

  Comment on "About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error" [J. Chem. Phys. 123, 164110, 2005]

  , JOURNAL OF CHEMICAL PHYSICS, Vol: 124, ISSN: 0021-9606
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  • Citations: 96
• Book chapter
  Chan JA, Montanari B, Harrison NM, 2006,

  Ferromagnetism in Defective Polymerised C60

  , Carbon Based Magnetism an Overview of the Magnetism of Metal Free Carbon Based Compounds and Materials, Pages: 523-540

  This chapter discusses ferromagnetism in defective polymerized C<inf>60</inf>. The cubic C<inf>60</inf> fullerene samples that are synthesized in a specific temperature region near the stability limit of the fullerene cages exhibit, when quenched to room temperature, ferromagnetism with Curie temperatures above ∼500 K. Several experimental studies have also shown that the presence of nonmetallic impurities has some effect on the magnetic behavior of carbon-based materials. It is found that to generate realistic defect structures, reactive force-field simulations under high pressure conditions are used to produce a number of different defective structures. It is observed that for the calculations with finite temperature, reactive force field molecular dynamics (MD) simulations are performed within the NVT ensemble with a time step of 0.1 fs and run until equilibrium was reached. The spin-density map of the ground state shows that the spin density localizes at the dangling bonds. This configuration has a total magnetic moment of 2.0 μ<inf>B</inf> per C<inf>60</inf> cage. It is found that the electronic band structures of these defective layers are all spin-polarized, with flat bands at the Fermi edge and insulating band gaps.

  • Abstract
  • Cite
• Journal article
  Scaranto J, Mallia G, Giorgianni S, Zicovich-Wilson CM, Civalleri B, Harrison NMet al., 2006,

  A quantum-mechanical study of the vinyl fluoride adsorbed on the rutile TiO₂(110) surface

  , SURFACE SCIENCE, Vol: 600, Pages: 305-317, ISSN: 0039-6028
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  • Citations: 25
• Book chapter
  Chan JA, Montanari BM, Harrison NM, 2006,

  Ferromagnetism in defective Rh-C60 and the influence of hydrogen

  , Carbon-based magnetism: an overview of the magnetism of metal free carbon-based compounds and materials, Editors: Makarova, Palacio, Makarova, Palacio, London, Publisher: Elsevier, Pages: 523-540, ISBN: 9780444519474
  • Cite
• Journal article
  Wander A, Bailey CL, Mukhopadhyay S, Searle BG, Harrison NMet al., 2006,

  <i>Ab initio</i> studies of aluminium fluoride surfaces

  , JOURNAL OF MATERIALS CHEMISTRY, Vol: 16, Pages: 1906-1910, ISSN: 0959-9428
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  • Citations: 25
• Journal article
  Koudriachova MV, Harrison NM, 2006,

  Li sites and phase stability in TiO₂-anatase and Zr-doped TiO₂-anatase

  , JOURNAL OF MATERIALS CHEMISTRY, Vol: 16, Pages: 1973-1977, ISSN: 0959-9428
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  • Citations: 25
• Journal article
  Wander A, Searle BG, Bailey CL, Harrison NMet al., 2005,

  Composition and structure of the α-AIF₃(0001) surface

  , JOURNAL OF PHYSICAL CHEMISTRY B, Vol: 109, Pages: 22935-22938, ISSN: 1520-6106
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  • Citations: 25
• Journal article
  Pashchenko V, Brendel B, Wolf B, Lang M, Lyssenko K, Shchegolikhina O, Molodtsova Y, Zherlitsyna L, Auner N, Schütz F, Kollar M, Kopietz P, Harrison Net al., 2005,

  Synthesis, structure and magnetic properties of a novel linear Cu<SUP>II</SUP>-trimer complex

  , EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, Pages: 4617-4625, ISSN: 1434-1948
  • Cite
  • Citations: 32
• Journal article
  Gay ID, Harrison NM, 2005,

  A density functional study of water and methanol chemisorption on MgO(110)

  , SURFACE SCIENCE, Vol: 591, Pages: 13-22, ISSN: 0039-6028
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  • Citations: 30
• Conference paper
  Harrison NM, 2005,

  A special issue in honour of Professor Victor Saunders - Introduction

  , Publisher: TAYLOR & FRANCIS LTD, Pages: 2459-2459, ISSN: 0026-8976
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• Journal article
  Chan JA, Montanari B, Chan WL, Harrison NMet al., 2005,

  Hybrid density functional study of organic magnetic crystals: bi-metallic Cr<SUP>III</SUP> cyanides and rhombohedral C₆₀

  , MOLECULAR PHYSICS, Vol: 103, Pages: 2573-2585, ISSN: 0026-8976
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  • Citations: 11
• Journal article
  Wilson NC, Russo SP, Muscat J, Harrison NMet al., 2005,

  High-pressure phases of FeTiO₃ from first principles -: art. no. 024110

  , PHYSICAL REVIEW B, Vol: 72, ISSN: 1098-0121
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  • Citations: 35
• Journal article
  Lindsay R, Wander A, Ernst A, Montanari B, Thornton G, Harrison NMet al., 2005,

  Revisiting the surface structure of TiO₂(110):: A quantitative low-energy electron diffraction study -: art. no. 246102

  , PHYSICAL REVIEW LETTERS, Vol: 94, ISSN: 0031-9007
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  • Citations: 139
• Journal article
  Rose M, Harrison N, Greaves A, Dowding A, Runacres S, Gem M, Fernandes A, White S, Duff M, Costley C, Leon I, Petch RS, Holland J, Chapman Aet al., 2005,

  Dioxins and polychlorinated biphenyls (PCDD/Fs and PCBs) in food from farms close to foot and mouth disease animal pyres

  , JOURNAL OF ENVIRONMENTAL MONITORING, Vol: 7, Pages: 378-383, ISSN: 1464-0325
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  • Citations: 6
• Journal article
  Wilson NC, Muscat J, Mkhonto D, Ngoepe PE, Harrison NMet al., 2005,

  Structure and properties of ilmenite from first principles

  , PHYSICAL REVIEW B, Vol: 71, ISSN: 1098-0121
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  • Citations: 99

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