Publications
330 results found
Ge L, Montanari B, Jefferson JH, et 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
Wander A, Bailey CL, Mukhopadhyay S, et al., 2008, Steps, microfacets, and crystal morphology:: An ab initio study of β-AlF<sub>3</sub> surfaces, JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 112, Pages: 6515-6519, ISSN: 1932-7447
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- Citations: 11
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
Warner JH, Watt AAR, Ge L, et 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
Hu JP, Payne DJ, Egdell RG, et al., 2008, On-site interband excitations in resonant inelastic x-ray scattering from Cu<sub>2</sub>O, PHYSICAL REVIEW B, Vol: 77, ISSN: 2469-9950
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- Citations: 69
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
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
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
Bailey CL, Mukhopadhyay S, Wander A, et 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
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- Citations: 1
Bailey CL, Wander A, Mukhopadhyay S, et al., 2008, Adsorption of HF and HCl on the β-AlF<sub>3</sub> (100) surface, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 10, Pages: 2918-2924, ISSN: 1463-9076
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- Citations: 13
Bailey CL, Mukhopadhyay S, Wander A, et al., 2008, First principles characterisation of aluminium trifluoride catalysts, Conference on Ab Initio Simulation of Crystalline Solids, Publisher: IOP PUBLISHING LTD, ISSN: 1742-6588
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- Citations: 8
Swaim JD, Mallia G, Harrison NM, 2008, A Theoretical Investigation of the Electronic Structure and Spin Polarization in CrO<sub>2</sub>, Nanotechnology Conference and Trade Show (Nanotech 2008), Publisher: CRC PRESS-TAYLOR & FRANCIS GROUP, Pages: 709-+
Hu JP, Payne DJ, Egdell RG, et al., 2007, The electronic structure of SrCu<sub>2</sub>O<sub>2</sub> studied by synchrotron radiation excited photoemission and hybrid exchange density functional calculations, CHEMICAL PHYSICS LETTERS, Vol: 450, Pages: 39-43, ISSN: 0009-2614
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- Citations: 7
Pisani L, Valenti R, Montanari B, et al., 2007, Density functional study of the electronic and vibrational properties of TiOCl, PHYSICAL REVIEW B, Vol: 76, ISSN: 2469-9950
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- Citations: 10
Mukhopadhyay S, Bailey CL, Wander A, et 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
Silhanek AV, Jaime M, Harrison N, et al., 2007, Field induced metastabilities in U(Ru<sub>0.96</sub>Rh<sub>0.04</sub>)<sub>2</sub>Si<sub>2</sub>, 8th International Conference on Materials and Mechanisms of Superconductivity and High Temperature Superconductors, Publisher: ELSEVIER, Pages: 682-683, ISSN: 0921-4534
Harrison NM, Bailey C, Mukhopadhyay S, et 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
Gross U, Ruediger S, Kemnitz E, et 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: 61
Mallia G, Harrison NM, 2007, Magnetic moment and coupling mechanism of iron-doped rutile TiO<sub>2</sub> from first principles, PHYSICAL REVIEW B, Vol: 75, ISSN: 2469-9950
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- Citations: 47
Dovesi R, Saunders VR, Roetti C, et al., 2007, CRYSTAL06
Pisani L, Chan JA, Montanari B, et al., 2007, Electronic structure and magnetic properties of graphitic ribbons, PHYSICAL REVIEW B, Vol: 75, ISSN: 1098-0121
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- Citations: 579
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
Bailey CL, Wander A, Mukhopadhyay S, et al., 2007, Ab Initio Surface Thermodynamics in Multi Component Environment, DL Technical Report, Daresbury Laboratory, Publisher: STFC Daresbury Laboratory, DL-TR-2007-004
Tomic S, Howe P, Harrison NM, et 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
Chan JA, Montanari B, Harrison NM, 2006, Ferromagnetism in Defective Polymerised C<inf>60</inf>, Pages: 523-540
This chapter discusses ferromagnetism in defective polymerized C60. The cubic C60 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 μB per C60 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.
Pawlik P, Pawlik K, Davies HA, et 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
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- Citations: 15
Tomic S, Howe P, Harrison NM, et 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
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- Citations: 29
Murthy JK, Gross U, Rüdiger S, et 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
Adamo C, Barone V, Bencini A, et 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
Chan JA, Montanari B, Harrison NM, 2006, Ferromagnetism in Defective Polymerised C<inf>60</inf>, Carbon Based Magnetism: An Overview of the Magnetism of Metal Free Carbon-based Compounds and Materials, Pages: 523-540, ISBN: 9780444519474
This chapter discusses ferromagnetism in defective polymerized C60. The cubic C60 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 μB per C60 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.
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