22 citations · 41 across the 12 of their papers we have counts for
12 papers
Unraveling the effects of anionic vacancies and temperature on mechanical properties of NbC and NbN: Insights from Quantum Mechanical Study
P. W. Muchiri, K. K. Korir, N. W. Makau +2
Transition metal carbides and nitrides (TMCNs), such as niobium carbide (NbC) and niobium nitride (NbN), are of great technological interest due to their exceptional hardness, high…
Thermoelastic Properties Of The Ti2AlC MAX Phase: An Ab Initio Study
Bill Clintone Oyomo, Leah Wairimu Mungai, Geoffrey Arusei +4
MAX phases are used on an industrial scale in the transportation, armour, and furnace development sectors, among others. However, data on the dynamical properties of these material…
High Throughput Screening of Ternary Nitrides with Convolutional Neural Networks
Antony A. Ayieko, Michael O. Atambo, George O. Amolo
The development of new materials is a core aspect of advancement in synthesis and application for industry. There is a vast number of possible chemical permutations of the basic el…
The Impact of Nitrogen Doping on Structural and Electronic Properties of Titanium Sesquioxide, Ti 2 O 3 : An ab-initio Study
Lynet Allan, George O Amolo, Julius Mwabora +1
Titanium-based oxides are abundant, chemically stable, non-toxic, and highly versatile materials, with applications ranging from photovoltaics to catalysis. For rutile and anatase…
The elastic properties and lattice dynamics for selected 211 MAX phases: A DFT study
G. K. Arusei, M. Chepkoech, G. O. Amolo +1
The elastic properties and lattice dynamics of TiAlC, TiAlN, TiGaC, TiGaN, TiPbC, TiCdC and TiSnC have been investigated using the density functional th…
The Impact of Anionic Vacancies on the Mechanical Properties of NbC and NbN: An ab initio Study
P. W. Muchiri, K. K. Korir, N. W. Makau +1
The development of super-hard materials has recently focused on systems containing a heavy transition metal and light main group elements. Niobium carbides and nitrides have previo…
Interplay of lattice distortion and bands near the Fermi level in TiO (=Ca, Sr, Ba)
Patrick Ning'i, Stephen Chege, James Sifuna +1
The structural and electronic properties of TiO (=Ca, Sr, Ba) have been investigated under strain-free situation and with realistic constraints using first-principles cal…
First-principles study of two-dimensional electron and hole gases at the head-to-head and tail-to-tail 180 domain walls in PbTiO ferroelectric thin films
James Sifuna, Pablo García-Fernández, George S. Manyali +2
We study from first-principles the structural and electronic properties of head-to-head (HH) and tail-to-tail (TT) 180 domain walls in isolated free-standing PbTiO sl…
Two-Dimensional graphene-HfS van der Waals heterostructure as electrode material for Alkali-ion batteries
Gladys King'ori, Cecil N M Ouma, Abshiek Mishra +2
Poor electrical conductivity and large volume expansion during repeated charge and discharge is what has characterized many battery electrode materials in current use. This has led…
Comparison of band-fitting and Wannier-based model construction for WSe
James Sifuna, Pablo García-Fernández, George S. Manyali +2
Transition metal dichalcogenide materials are being thoroughly studied due to their novel two-dimensional structure, that is associated with exceptional opti…
Adhesion of the electrodes on diamond device surfaces
Tom Ichibha, Kenta Hongo, Isaac Motochi +3
Appropriate candidates of the metallic sheet used for the electrodes of diamond semiconductor are investigated using computational approaches based on density functional theory (DF…
Partial Density of States Ligand Field Theory (PDOS-LFT): Recovering a LFT-Like Picture and Application to Photoproperties of Ruthenium(II) Polypyridine Complexes
Denis Magero, Mark E. Casida, George Amolo +2
Gas phase density-functional theory (DFT) and time-dependent DFT (TD-DFT) calculations are reported for a data base of 98 ruthenium(II) polypyridine complexes. Comparison with X-ra…