Catholic University of Eastern Africa

output

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

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

collaborating institutions

Showing cond-mat.mtrl-sciShow all

5 papers · 1 filter

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-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…

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

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​

Low compressible BP3​N6​

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

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 $_{2}$

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