Publications
45 results found
Liborio LM, Bailey CL, Mallia G, et al., 2011, Chemistry of defect induced photoluminescence in chalcopyrites: The case of CuAlS<sub>2</sub>, JOURNAL OF APPLIED PHYSICS, Vol: 109, ISSN: 0021-8979
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- Citations: 32
Martinez-Casado R, Mallia G, Usvyat D, et al., 2011, Periodic quantum mechanical simulation of the He-MgO(100) interaction potential, JOURNAL OF CHEMICAL PHYSICS, Vol: 134, ISSN: 0021-9606
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- Citations: 30
Patel M, Mallia G, Liborio L, et al., 2011, A Hybrid Density Functional Study of Water Adsorption on Rutile TiO2(110) for Applications in Solar Hydrogen Production, http://www.nsti.org/procs/Nanotech2011v1/9/W3.183, Nanotech 2011, Publisher: NSTI
Theoretical and experimental methods are adopted in order to gain further understanding of photocatalytic water splitting over the semiconductor TiO2. Periodic density functional theory calculations are used to study the adsorption of water on the rutile TiO2(110) surface. Results of studying the influence of acidic surface species on the energetics of the system are compared with new experimental measurements of the kinetics (using transient absorption spectroscopy) and photocurrent (photoelectrochemical set-up) as a function of pH.
Martinez-Casado R, Mallia G, Usvyat D, et al., 2011, He-atom scattering from MgO(100): calculating diffraction peak intensities with a semi <i>ab initio</i> potential, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 13, Pages: 14750-14757, ISSN: 1463-9076
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- Citations: 9
Martinez-Casado R, Mallia G, Harrison NM, 2011, <i>Ab initio</i> calculation of the MgO(100) interaction with He and Ne: a HF+MP2 and HF+MP2(B3LYP) comparison, CHEMICAL COMMUNICATIONS, Vol: 47, Pages: 11630-11632, ISSN: 1359-7345
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- Citations: 1
Martinez-Casado R, Mallia G, Harrison NM, 2011, An alternative approach for the calculation of correlation energy in periodic systems: a hybrid MP2(B3LYP) study of the He-MgO(100) interaction, CHEMICAL COMMUNICATIONS, Vol: 47, Pages: 4385-4387, ISSN: 1359-7345
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- Citations: 6
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 CrO2, 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 CrO2.
Bailey CL, Liborio L, Mallia G, et al., 2010, Defect physics of CuGaS<sub>2</sub>, PHYSICAL REVIEW B, Vol: 81, ISSN: 2469-9950
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- Citations: 53
Bailey CL, Liborio L, Mallia G, et 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.
Liborio L, Mallia G, Harrison N, 2009, Electronic structure of the Ti<sub>4</sub>O<sub>7</sub> Magneacuteli phase, PHYSICAL REVIEW B, Vol: 79, ISSN: 1098-0121
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- Citations: 74
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-+
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
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
Scaranto J, Mallia G, Giorgianni S, et al., 2006, A quantum-mechanical study of the vinyl fluoride adsorbed on the rutile TiO<sub>2</sub>(110) surface, SURFACE SCIENCE, Vol: 600, Pages: 305-317, ISSN: 0039-6028
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- Citations: 25
Cora' F, Alfredsson M, Mallia G, et al., The Performance of Hybrid Density Functionals in Solid State Chemistry
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