270 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Centre National de la Recherche ScientifiqueFR6 papers
- University of ManchesterGB6 papers
- Istituto di Radioastronomia di BolognaIT5 papers
- University of SouthamptonGB5 papers
- Aberystwyth UniversityGB4 papers
- Catholic University of Eastern AfricaKE4 papers
- Chalmers University of TechnologySE4 papers
- Instituto de Astrofísica de AndalucíaES4 papers
- Instituto de Astrofísica de CanariasES4 papers
- Universidad Complutense de MadridES4 papers
- Universidad de CantabriaES4 papers
- Universidad de La LagunaES4 papers
7 papers · 1 filter
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…
Strain dependence of the Bloch domain component in 180 domains in bulk PbTiO from first-principles
Stephen Chege, Louis Bastogne, Fernando Gómez-Ortiz +4
We investigate the emergence of Bloch-type polarization components in 180 ferroelectric domain walls in bulk PbTiO under varying mechanical boundary conditions, using…
Interaction of dopants with the I-type basal stacking fault in hexagonal-diamond Si
Marc Túnica, Perpetua Wanjiru Muchiri, Alberto Zobelli +3
Recently synthesized hexagonal-diamond silicon, germanium, and silicon-germanium nanowires exhibit remarkable optical and electronic properties when compared to cubic-diamond polyt…
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…
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…
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…
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…