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Browsing Research Articles (University of Pretoria) by UP Author "Ukpong, Aniekan M."

Now showing items 1-7 of 7

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 ...
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 ...
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 study of van der Waals heterobilayers

Ukpong, Aniekan M. (Elsevier, 2015-03)

This paper presents a comparative first principles study of van derWaals heterobilayers derived from the coupling of graphene to silicon carbide and hexagonal boron nitride monolayer. Using the local, semilocal, and van ...
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 ...
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.

Now showing items 1-7 of 7

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Browsing Research Articles (University of Pretoria) by UP Author "Ukpong, Aniekan M."

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