Search Results - "Makau, N W"

Oxygen adsorption on the (1×1) and (2×1) reconstructed C(111) surfaces: a density functional theory study by Derry, T E, Makau, N W, Stampfl, C

“…The structural and electronic properties, stability, optimum coverage and workfunction of oxygen atoms at different sites on the (1×1) unreconstructed and the…”
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First-principle calculations of the bulk properties of 4d transition metal carbides and nitrides in the rocksalt, zincblende and wurtzite structures by KORIR, K. K, AMOLO, G. O, MAKAU, N. W, JOUBERT, D. P

“…Bulk properties and stability of the entire series of group 4d transition metal carbides and nitrides are reported in this work. The theoretical calculations…”
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Interaction of diamond (111)-(1 × 1) and (2 × 1) surfaces with OH: a first principles study by Stampfl, C, Derry, T E, Makau, N W

“…The properties of hydroxyl groups on C(111)-(1 × 1) and reconstructed (2 × 1) surfaces at different sites and for various coverages are investigated using…”
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Metal–semiconductor ohmic contacts: An ab initio Density Functional Theory study of the structural and electronic properties of metal–diamond (111)-(1×1) interfaces by Motochi, I., Makau, N.W., Amolo, G.O.

“…Metal contacts on clean, hydrogenated and oxygenated diamond surfaces have been studied using ab initio Density Functional Theory (DFT). Five metals, i.e.,…”
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Diamond surfaces polished both mechanically and manually; an atomic force microscopy (AFM) study by Derry, T.E., van der Berg, Nic, Makau, N.W.

“…Diamond surfaces that are polished both mechanically and manually have been studied using atomic force microscopy and compared with optical micrographs…”
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Hardness characterization parameters of Niobium Carbide and Niobium Nitride: A first principles study by Muchiri, P.W., Mwalukuku, V.M., Korir, K.K., Amolo, G.O., Makau, N.W.

“…Niobium carbides and nitrides have been proposed as potential candidates for hardness and related applications, however, comprehensive studies are still needed…”
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Adhesion of electrodes on diamond (111) surface: A DFT study by Ichibha, Tom, Hongo, Kenta, Motochi, I., Makau, N.W., Amolo, G.O., Maezono, Ryo

“…We explore possible candidates for metallic electrodes of diamond semiconductor from twenty kinds of metallic sheets on oxygen- or hydrogen-terminated diamond…”
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Quantum Monte Carlo study of pressure-induced B3 - B1 phase transition in GaAs by Ouma, C N M, Mapelu, M Z, Makau, N W, Amolo, G O, Maezono, Ryo

“…We have investigated the transition pressure pt of bulk GaAs from the zinc-blende (B3) to the rocksalt (B1) structure using the local-density approximation…”
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Carbon atom exchange between the diamond surface and lubricant during polishing by Derry, T.E., Makau, N.W.

“…Diamond surfaces prepared in the usual way, by polishing with diamond grit mixed with olive oil, are known to be atomically bulk-like (unreconstructed),…”
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First-principles calculations of the elastic constants of the cubic, orthorhombic and hexagonal phases of BaF2 by Nyawere, P.W.O., Makau, N.W., Amolo, G.O.

“…All the elastic constants of cubic, orthorhombic and hexagonal phases of BaF2 have been calculated using first principles methods. We have employed…”
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Ab-initio calculation of formation and migration energies of intrinsic defects in BaF2 by Nyawere, P.W.O., Scandolo, S., Makau, N.W., Amolo, G.O.

“…We have performed ab-initio calculations of the formation and migration energies of intrinsic defects (interstitials, vacancies and Frenkel defects) in barium…”
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The impact of anionic vacancies on the mechanical properties of NbC and NbN: An ab initio study by Muchiri, P.W., Korir, K.K., Makau, N.W., Amolo, G.O.

“…[Display omitted] The development of super-hard materials has recently focused on systems containing heavy transition metal and light non-metallic elements…”
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Elastic and thermal properties of selected 211 MAX phases: A DFT study by Arusei, G.K., Chepkoech, M., Amolo, G.O., Makau, N.W.

“…MAX phases are a class of ternary materials that have continued to play a key role in the field of materials science due to their unique properties that bridge…”
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First-principles calculations of the elastic constants of the cubic, orthorhombic and hexagonal phases of BaF sub(2) by Nyawere, P WO, Makau, N W, Amolo, G O

“…All the elastic constants of cubic, orthorhombic and hexagonal phases of BaF sub(2) have been calculated using first principles methods. We have employed…”
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The Impact of Anionic Vacancies on the Mechanical Properties of NbC and NbN: An ab initio Study by Muchiri, P. W, Korir, K. K, Makau, N. W, Amolo, G. O

“…The development of super-hard materials has recently focused on systems containing a heavy transition metal and light main group elements. Niobium carbides and…”
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Quantum Monte Carlo study of pressure-induced B 3 − B 1 phase transition in GaAs by Ouma, C. N. M., Mapelu, M. Z., Makau, N. W., Amolo, G. O., Maezono, Ryo

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