Search Results - "Mapasha, R. E."

Electronic properties and defect levels induced by group III substitution–interstitial complexes in Ge by Igumbor, E., Dongho-Nguimdo, G. M., Mapasha, R. E., Meyer, W. E.

“…In this report, we used the hybrid density functional theory to systematically investigate the formation of substitution–interstitial complex defects formed by…”
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Mechanical properties of graphene and boronitrene by Andrew, R. C., Mapasha, R. E., Ukpong, A. M., Chetty, N.

“…We present an equation of state (EOS) that describes how the hydrostatic change in surface area is related to two-dimensional in-plane pressure (F) and yields…”
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First principles calculations of pentaheptite graphene and boronitrene derivatives by Molepo, M.P., Mapasha, R.E., Obodo, K.O., Chetty, N.

“…Graphical Abstract [Display omitted] •Pentaheptite graphene, graphane and boronitrene models are studied using DFT method.•Pentaheptite graphene is a…”
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Van der Waals density-functional study of 100% hydrogen coverage on bilayer graphene by Mapasha, R.E., Andrew, R.C., Chetty, N.

“…•Different hydrogen configurations are studied from 1×1 to 2×1 cells.•One arrangement exists in both cells and is the most energetically stable.•Interaction…”
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Enhancement of electrochemical performance of monolayer SnS2 for Li/Na-ion batteries through a sulphur vacancy: a DFT study by Bekeur, C. A., Mapasha, R. E.

“…Various transition metal dichalcogenides materials have been investigated from bulk to monolayer phases for different advanced technological applications. Tin…”
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First principle study of ATiO3 (A=Ti,Sr) materials for photovoltaic applications by Allan, Lynet, Mulwa, Winfred M., Mapasha, R. E., Mwabora, Julius M., Musembi, Robinson J.

“…Context The study investigates the impact of Hubbard U correction and spin-orbit coupling (SOC) on the structural, mechanical, electronic, and optical…”
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Investigating electrocatalytic properties of β12-borophene as a cathode material for an efficient lithium-oxygen battery: a first-principles study by Fwalo, C., Kochaev, A., Mapasha, R. E.

“…Responding to the pressing need to mitigate climate change effects due to fossil fuel consumption, there is a collective push to transition towards renewable…”
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Li states on a C-H vacancy in graphane: a first-principles study by Mapasha, R. E, Molepo, M. P, Chetty, N

“…Using a hybrid density functional theory approach, we have studied the effect of the interaction of a Li atom with a C-H pair vacancy defect (V CH ) in a…”
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An ab-initio study of P-type ZrCoY (YSb and Bi) half – Heusler semiconductors by Allan, Lynet, Mulwa, Winfred M., Mwabora, Julius M., Musembi, Robinson J., Mapasha, R.E.

“…In this study, the structural, electronic, mechanical, optical, and thermoelectric properties of the cubic half-Heusler compound ZrCoY(YSb and Bi) obtained…”
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Ab initio studies of staggered Li adatoms on graphene by Mapasha, R.E., Chetty, N.

“…We study Li on graphene using the Vienna ab initio Simulation Package employing the projector-augmented wave method within the generalized gradient…”
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Electronic properties of vacancies in bilayer graphane by Mapasha, R.E., Igumbor, E., Andriambelaza, N.F., Chetty, N.

“…We have performed the ab initio hybrid density functional theory (DFT) calculations to investigate the electronic structure of various neutral and charged…”
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First-principles studies of Te line-ordered alloys in a MoS2 monolayer by Andriambelaza, N.F., Mapasha, R.E., Chetty, N.

“…The thermodynamic stability, structural and electronic properties of Te line-ordered alloys are investigated using density functional theory (DFT) methods…”
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Electronic properties of B and Al doped graphane: A hybrid density functional study by Mapasha, R.E., Igumbor, E., Andriambelaza, N.F., Chetty, N.

“…Using a hybrid density functional theory approach parametrized by Heyd, Scuseria and Ernzerhof (HSE06 hybrid functional), we study the energetics, structural…”
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Enhancement of electrochemical performance of monolayer SnS$$_2$$ for Li/Na-ion batteries through a sulphur vacancy: a DFT study by Bekeur, C. A., Mapasha, R. E.

“…Abstract Various transition metal dichalcogenides materials have been investigated from bulk to monolayer phases for different advanced technological…”
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Ab initio studies of hydrogen adatoms on bilayer graphene by Mapasha, R. E., Ukpong, A. M., Chetty, N.

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Enhancement of lithiation on a graphane monolayer through extended H vacancy pathways: An ab initio study by Kgalema, S.P., Diale, M., Igumbor, E., Mapasha, R.E.

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Investigating the effectiveness of borophene on anchoring and influence on kinetics of sodium superoxide in sodium–oxygen batteries by Fwalo, C., Kochaev, A., Mapasha, R.E.

“…Owing to the increasing cost and limited resources of lithium metal, there is a growing interest in developing energy storage systems that are more affordable,…”
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First principle study of ATiO$$_3$$ (A=Ti,Sr) materials for photovoltaic applications by Allan, Lynet, Mulwa, Winfred M., Mapasha, R. E., Mwabora, Julius M., Musembi, Robinson J.

“…Abstract Context The study investigates the impact of Hubbard U correction and spin-orbit coupling (SOC) on the structural, mechanical, electronic, and optical…”
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First principle study of ATiOFormula: see text (A=Ti,Sr) materials for photovoltaic applications by Allan, Lynet, Mulwa, Winfred M, Mapasha, R E, Mwabora, Julius M, Musembi, Robinson J

“…The study investigates the impact of Hubbard U correction and spin-orbit coupling (SOC) on the structural, mechanical, electronic, and optical properties of…”
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First principle study of ATiO\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$_3$$\end{document}3 (A=Ti,Sr) materials for photovoltaic applications by Allan, Lynet, Mulwa, Winfred M., Mapasha, R. E., Mwabora, Julius M., Musembi, Robinson J.

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