G. Manyali

activity

20192023

most citedFirst-principles study of two-dimensional electron and hole gases at the head-to-head and tail-to-tail 180

^{\circ}

domain walls in PbTiO

_{3}

ferroelectric thin films

22 citations · 30 across the 8 of their papers we have counts for

collaborators

9 papers

physics.soc-ph2023

A decade of Density Functional Theory in Kenya

George S. Manyali

The African School Series on Electronic Structure Methods and Applications (ASESMA) has had a positive impact on growth of computational material science in Kenya, visibility of Ke…

cond-mat.mtrl-sci2022★ 3 cited

Ab Initio Study of K $_{3}$ Cu $_{3}$ P $_{2}$ Material for Photovoltaic Applications

Mwende Mbilo, George S. Manyali, Robinson J. Musembi

Search for efficient materials for application in the fields of optoelectronics and photovoltaics are active areas of research across the world. The potential of compounds such as…

cond-mat.mtrl-sci2022★ 1 cited

Low Born effective Charges, High Covalency and Strong Optical Activity in $X_{3}^{2 +}$ Bi $^{3 -}$ N $^{3 -}$ ( $X$ =Ca,Sr,Ba) $in v er se$ -perovskites

Jasmine Wakini, Carolyne Songa, Stephen Chege +6

We compute for the first time a complete charge analysis (Bader and Born effective) on $X_{3}^{2 +}$ Bi $^{3 -}$ N $^{3 -}$ ( $X$ =Ca,Sr,Ba). The crystals show a great electron sharing with l…

cond-mat.mtrl-sci2021

Ab initio study of structural properties and dynamical stability of C $_{3}$ N $_{2}$ encapsulating H guest atom

George S. Manyali

We have investigated the structural properties and dynamical stability of C $_{3}$ N $_{2}$ hosting hydrogen as a guest atom. The calculations were performed using the density functional…

cond-mat.mtrl-sci2020★ 22 cited

First-principles study of two-dimensional electron and hole gases at the head-to-head and tail-to-tail 180 $^{\circ}$ domain walls in PbTiO $_{3}$ 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 $^{\circ}$ domain walls in isolated free-standing PbTiO $_{3}$ sl…

cond-mat.mtrl-sci2020

Comparison of band-fitting and Wannier-based model construction for WSe $_{2}$

James Sifuna, Pablo García-Fernández, George S. Manyali +2

Transition metal dichalcogenide materials $M X_{2} (M = M o, W; X = S, S e)$ are being thoroughly studied due to their novel two-dimensional structure, that is associated with exceptional opti…

physics.comp-ph2020

Ab initio study on Quasi-Binary Acetonitriletriide Sr $_{3}$ [C $_{2}$ N] $_{2}$

James Sifuna, George S. Manyali, Elicah Wabululu +3

We report using density functional theory (DFT), the ground-state properties of the recently synthesized and characterized Sr $_{3}$ [C $_{2}$ N] $_{2}$ crystal. The nearly colorless, centros…

cond-mat.mtrl-sci2019★ 4 cited

Low compressible BP $_{3}$ N $_{6}$

George S. Manyali, James Sifuna

Using first principles calculation, the structural and mechanical properties of BP $_{3}$ N $_{6}$ which adopts an orthorhombic structure with space group Pna2 $_{1}$ (no. 33), were determin…

cond-mat.mtrl-sci2019

A DFT study of mechanical properties of hcp Rhenium

George S. Manyali

In the present paper, hcp Re was investigated in terms of its structural, elastic, mechanical and thermodynamic properties using density-functional theory (DFT). The local density…

A decade of Density Functional Theory in Kenya

Ab Initio Study of K3​Cu3​P2​ Material for Photovoltaic Applications

Low Born effective Charges, High Covalency and Strong Optical Activity in X32+​Bi3−N3− (X=Ca,Sr,Ba) inverse-perovskites

Ab initio study of structural properties and dynamical stability of C3​N2​ encapsulating H guest atom

First-principles study of two-dimensional electron and hole gases at the head-to-head and tail-to-tail 180∘ domain walls in PbTiO3​ ferroelectric thin films

Comparison of band-fitting and Wannier-based model construction for WSe2​

Ab initio study on Quasi-Binary Acetonitriletriide Sr3​[C2​N]2​

Low compressible BP3​N6​

A DFT study of mechanical properties of hcp Rhenium

Ab Initio Study of K $_{3}$ Cu $_{3}$ P $_{2}$ Material for Photovoltaic Applications

Low Born effective Charges, High Covalency and Strong Optical Activity in $X_{3}^{2 +}$ Bi $^{3 -}$ N $^{3 -}$ ( $X$ =Ca,Sr,Ba) $in v er se$ -perovskites

Ab initio study of structural properties and dynamical stability of C $_{3}$ N $_{2}$ encapsulating H guest atom

First-principles study of two-dimensional electron and hole gases at the head-to-head and tail-to-tail 180 $^{\circ}$ domain walls in PbTiO $_{3}$ ferroelectric thin films

Comparison of band-fitting and Wannier-based model construction for WSe $_{2}$

Ab initio study on Quasi-Binary Acetonitriletriide Sr $_{3}$ [C $_{2}$ N] $_{2}$

Low compressible BP $_{3}$ N $_{6}$