Browsing Physics by Author "Chetty, Nithaya"

Browsing Physics by Author "Chetty, Nithaya"

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  • Ab initio studies of hydrogen adatoms on bilayer graphene 
    Mapasha, Refilwe Edwin; Ukpong, Aniekan M.; Chetty, Nithaya (American Physical Society, 2012-05)
    We present a comparative density functional study of the adsorption of hydrogen on bilayer graphene. Six different exchange-correlation functionals are employed to explore the possible configurations of hydrogen ad- sorption ...
  • Ab initio studies of isolated boron substitutional defects in graphane 
    Mapasha, Refilwe Edwin; Chetty, Nithaya (IOP Publishing Limited, 2017)
    We have systematically studied energetics, structural and electronic properties of di erent con gurations of the B atoms substituting C-H pairs located on a single hexagonal ring in a graphane system using the rst-principles ...
  • Ab initio studies of isolated hydrogen vacancies in graphane 
    Mapasha, Refilwe Edwin; Molepo, Mahlanga P.; Chetty, Nithaya (Elsevier, 2016-05)
    We present a density functional study of various hydrogen vacancies located on a single hexagonal ring of graphane (fully hydrogenated graphene) considering the e ects of charge states and the position of the Fermi level. ...
  • Ab initio studies of staggered Li adatoms on graphene 
    Mapasha, Refilwe Edwin; Chetty, Nithaya (Elsevier, 2010-06)
    We study Li on graphene using the Vienna ab initio Simulation Package employing the projector-augmented wave method within the generalized gradient approximation for the exchange-correlation potential. We give detailed ...
  • Band gap engineering of a MoS2 monolayer through oxygen alloying : an ab initio study 
    Andriambelaza, Noeliarinala Felana; Mapasha, Refilwe Edwin; Chetty, Nithaya (IOP Publishing, 2018-10)
    Oxygen (O) alloying in a MoS2 monolayer appearing in different shapes: line-ordered, cluster and random have been theoretically designed, for band gap engineering in order to extend its nanotechnological applications. The ...
  • Band offset engineering in C-functionalized boronitrene 
    Obodo, K.O. (Kingsley Onyebuchi); Chetty, Nithaya; Obodo, J.T. (Elsevier, 2017-02)
    Using density functional theory within the generalized gradient approximation (GGA), we explore the elastic and electronic properties of monolayer boronitrene containing a double line of substituted carbon atoms. This ...
  • The challenges of developing computational physics : the case of South Africa 
    Salagaram, Trisha; Chetty, Nithaya (IOP Publishing Limited, 2013-11-21)
    Most modern scientific research problems are complex and interdisciplinary in nature. It is impossible to study such problems in detail without the use of computation in addition to theory and experiment. Although it is ...
  • 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 ...
  • Defect states of complexes involving a vacancy on the boron site in boronitrene 
    Ngwenya, T. Bongani; Ukpong, Aniekan M.; Chetty, Nithaya (American Physical Society, 2011-12)
    First principles calculations have been performed to investigate the ground state properties of freestanding monolayer hexagonal boronitrene (h-BN). We have considered monolayers that contain native point defects and ...
  • Density functional studies of the defect-induced electronic structure modifications in bilayer boronitrene 
    Ukpong, Aniekan M.; Chetty, Nithaya (IOP Publishing, 2012-05)
    The van der Waals interaction-corrected density functional theory is used in this study to investigate the formation, energetic stability, and inter-layer cohesion in bilayer hexagonal boronitrene. The effect of inter-layer ...
  • Electronic properties of B and Al doped graphane : a hybrid density functional study 
    Mapasha, Refilwe Edwin; Igumbor, Emmanuel; Andriambelaza, Noeliarinala Felana; Chetty, Nithaya (Elsevier, 2018-04)
    Please read abstract in the article.
  • Electronic properties of vacancies in bilayer graphane 
    Mapasha, Refilwe Edwin; Igumbor, Emmanuel; Andriambelaza, Noeliarinala Felana; Chetty, Nithaya (Elsevier, 2019-11)
    Please read abstract in the article.
  • Enhancing the understanding of entropy through computation 
    Salagaram, Trisha; Chetty, Nithaya (American Association of Physics Teachers, 2011-11)
    We devise a hierarchy of computational algorithms to enumerate the microstates of a system comprising N independent, distinguishable particles. An important challenge is to cope with integers that increase exponentially ...
  • First principles calculations of pentaheptite graphene and boronitrene derivatives 
    Molepo, Mahlanga P.; Mapasha, Refilwe Edwin; Obodo, K.O. (Kingsley Onyebuchi); Chetty, Nithaya (Elsevier, 2014-09)
    We perform first principles density functional calculations to study the stability, structural and electronic properties of pentaheptite graphene and boronitrene derivatives. These systems are comprised of an infinite ...
  • First principles LDA+U and GGA+U study of protactinium and protactinium oxides : dependence on the effective U parameter 
    Obodo, K.O. (Kingsley Onyebuchi); Chetty, Nithaya (Institute of Physics, 2013-04-10)
    The electronic structure and properties of protactinium and its oxides (PaO and PaO2) have been studied within the framework of the local density approximation (LDA), the Perdew–Burke–Ernzerhof generalized gradient ...
  • First principles molecular dynamics study of nitrogen vacancy complexes in boronitrene 
    Ukpong, Aniekan M.; Chetty, Nithaya (IOP Publishing, 2012-06)
    We present the results of first principles molecular-dynamics simulations of nitrogen vacancy complexes in monolayer hexagonal boron nitride. The threshold for local structure reconstruction is found to be sensitive to the ...
  • First-principles studies of chromium line-ordered alloys in a molybdenum disulfide monolayer 
    Andriambelaza, Noeliarinala Felana; Mapasha, Refilwe Edwin; Chetty, Nithaya (IOP Publishing, 2017-08)
    Density functional theory calculations have been performed to study the thermodynamic stability, structural and electronic properties of various chromium (Cr) line-ordered alloy configurations in a molybdenum disulfide ...
  • First-principles studies of Te line-ordered alloys in a MoS2 monolayer 
    Andriambelaza, Noeliarinala Felana; Mapasha, Refilwe Edwin; Chetty, Nithaya (Elsevier, 2018-04)
    The thermodynamic stability, structural and electronic properties of Te line-ordered alloys are investigated using density functional theory (DFT) methods. Thirty four possible Te line-ordered alloy configurations are found ...
  • GGA + U studies of the early actinide mononitrides and dinitrides 
    Obodo, K.O. (Kingsley Onyebuchi); Chetty, Nithaya (Elsevier, 2013)
    We present a detailed comparative study of the electronic and mechanical properties of the early actinide mononitrides and dinitrides within the framework of the Perdew–Burke–Ernzerhof generalized gradient approximation ...
  • Half-metallic ferromagnetism in substitutionally doped boronitrene 
    Ukpong, Aniekan M.; Chetty, Nithaya (American Physical Society, 2012-11)
    We perform first principles molecular dynamics simulations to investigate the magnetoelectronic response of substitutionally-doped boronitrene to thermal excitation. We show that the local geometry, size and edge-termination ...