James Sifuna

activity

20192026

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 · 36 across the 10 of their papers we have counts for

collaborators

10 papers

cond-mat.mtrl-sci2026★ 4 cited

Implementation of the hybrid exchange-correlation functionals in the SIESTA code

Yann Pouillon, Bill Clintone Oyomo, James Sifuna +6

We present an efficient and accurate implementation of hybrid exchange-correlation (XC) functionals in the SIESTA code, enabling large-scale simulations based on Hartree-Fock-type…

cond-mat.mtrl-sci2025★ 4 cited

Strain dependence of the Bloch domain component in 180 $^{\circ}$ domains in bulk PbTiO $_{3}$ from first-principles

Stephen Chege, Louis Bastogne, Fernando Gómez-Ortiz +4

We investigate the emergence of Bloch-type polarization components in 180 $^{\circ}$ ferroelectric domain walls in bulk PbTiO $_{3}$ under varying mechanical boundary conditions, using…

cond-mat.mtrl-sci2022

Eco-friendly Bismuth Based Double Perovskites X $_{2}$ NaBiCl $_{6}$ (X=Cs, Rb, K) for Optoelectronic and Thermoelectric Applications: A First-Principles Study

Syed Zuhair Abbas Shah, Shanawer Niaz, Tabassum Nasir +1

Owing to the energy shortages and various severe adverse effects of traditional fossil fuel power generation mechanisms, photovoltaic and thermoelectric materials are considered as…

cond-mat.mtrl-sci2022★ 1 cited

A DFT computational design and exploration of novel direct band gap silver-thallium double perovskites

Syed Zuhair Abbas Shah, Shanawer Niaz, Tabassum Nasir +1

Researchers have addressed the non-traditional power generation schemes as alternatives to the traditional fossil-fuel methods enormously since the scientific community has serious…

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-sci2020

Interplay of lattice distortion and bands near the Fermi level in $A$ TiO $_{3}$ ( $A$ =Ca, Sr, Ba)

Patrick Ning'i, Stephen Chege, James Sifuna +1

The structural and electronic properties of $A$ TiO $_{3}$ ( $A$ =Ca, Sr, Ba) have been investigated under strain-free situation and with realistic constraints using first-principles cal…

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…

Implementation of the hybrid exchange-correlation functionals in the SIESTA code

Strain dependence of the Bloch domain component in 180∘ domains in bulk PbTiO3​ from first-principles

Eco-friendly Bismuth Based Double Perovskites X2​NaBiCl6​ (X=Cs, Rb, K) for Optoelectronic and Thermoelectric Applications: A First-Principles Study

A DFT computational design and exploration of novel direct band gap silver-thallium double perovskites

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

Interplay of lattice distortion and bands near the Fermi level in ATiO3​ (A=Ca, Sr, Ba)

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​