Browsing Research Articles (Physics) by UP Author "Andrew, Richard Charles"

Browsing Research Articles (Physics) by UP Author "Andrew, Richard Charles"

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  • Defect charge states in Si doped hexagonal boron-nitride monolayer 
    Mapasha, Refilwe Edwin; Molepo, Mahlanga P.; Andrew, Richard Charles; Chetty, Nithaya (IOP Publishing, 2016-02)
    We perform ab initio density functional theory calculations to investigate the energetics, electronic and magnetic properties of isolated stoichiometric and non-stoichiometric substitutional Si complexes in a hexagonal ...
  • A first principle hybrid functional calculation of TmGe 3+-VGe defect complexes in germanium 
    Igumbor, Emmanuel; Mapasha, Refilwe Edwin; Andrew, Richard Charles; Meyer, Walter Ernst (Elsevier, 2016-09)
    By means of density functional theory (DFT), using the screened Heyd, Scuseria, and Ernzerhof (HSE06) hybrid functional we present results of the Tm3+Ge-VGe defect complexes in germanium (Ge). The formation energies of ...
  • Mechanical properties of graphene and boronitrene 
    Andrew, Richard Charles; Mapasha, Refilwe Edwin; Ukpong, Aniekan M.; Chetty, Nithaya (American Physical Society, 2012-03)
    Please read abstract in the article.
  • Mechanical properties of hydrogenated bilayer graphene 
    Andrew, Richard Charles; Mapasha, Refilwe Edwin; Chetty, Nithaya (AIP Publishing LLC, 2013)
    Using first principles methods, we study the mechanical properties of monolayer and bilayer graphene with 50% and 100% coverage of hydrogen. We employ the vdW-DF, vdW-DF-C09x and vdW-DF2-C09x van der Waals functionals ...
  • Modification of the band offset in boronitrene 
    Obodo, K.O. (Kingsley Onyebuchi); Andrew, Richard Charles; Chetty, Nithaya (American Physical Society, 2011)
    Using density functional methods within the generalized gradient approximation implemented in the QUANTUM ESPRESSO codes, we modify the band offset in a single layer of boronitrene by substituting a double line of carbon ...
  • Rare earth interstitials in Ge : a hybrid density functional theory study 
    Igumbor, Emmanuel; Andrew, Richard Charles; Meyer, Walter Ernst (Springer, 2017-02)
    In this work, the results of density functional theory calculations for rare earth (Ce, Pr, Eu, and Er) interstitials in Ge are presented. We employed the hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE06) for ...
  • Theoretical investigation of the stability of crystalline silicon dicarbide 
    Andrew, Richard Charles; Braun, Max Willi Hermann; Chetty, Nithaya (Elsevier, 2012-04)
    While Si, C and SiC are very well known materials that have been extensively studied in their multitude of structures and allotropes, there is, surprisingly, a dearth of reliable information for off-50:50 compounds involving ...
  • Van der Waals density-functional study of 100% hydrogen coverage on bilayer graphene 
    Mapasha, Refilwe Edwin; Andrew, Richard Charles; Chetty, Nithaya (Elsevier, 2013-10)
    We investigate all hydrogen configurations that exist in a 1 1 unit cell of bilayer graphene at 100% coverage to find the low energy competing configurations using density functional theory (DFT). Other unique ...
  • Visualising higher order Brillouin zones with applications 
    Andrew, Richard Charles; Salagaram, Trisha; Chetty, Nithaya (Institute of Physics, 2017-02-28)
    A key concept in material science is the relationship between the Bravais lattice, the reciprocal lattice and the resulting Brillouin zones (BZ). These zones are often complicated shapes that are hard to construct and ...