Browsing Faculty of Engineering by Author "d69d5160-2130-4998-946c-519457ab097f"
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Effect of dipole corrections and spin orbit coupling on tungsten dichalcogenides monolayer: a in silico first principles study
Obodo, Kingsley O.; Ouma, Cecil N.M.; Gebreyesus, Grebremedh; Obodo, Joshua T.; Braun, Moritz (IEEE, 2018)The structural and electronic properties of tungsten dichalogenides compounds (WS 2 , WSe 2 , WTe 2 ) were investigated from first principles calculations. We found that the structural and electronic properties changed ... -
In silico insights into the tunable magnetic properties of transition metal doped monolayer SnS2
Ouma, Cecil N.M.; Obodo, Kingsley O.; Braun, Moritz; Onani, Martin O.; Dejene, Francis B. (IEEE, 2018)Recent advancements in computation hardware and software has fueled the adoption of in silico techniques, such as density functional theory (DFT), as an investigative tool in materials' science. Hence, this study employs ... -
Influence of Tm, Ho and Er dopants on the properties of Yb activated ZnTiO3 perovskite: a density functional theory insight
Obodo, Kingsley O.; Ouma, Cecil N.M.; Noto, Luyanda L.; Mofokeng, Sefako J.; Braun, Moritz (IOP Publishing, 2018)Ab initio density functional theory calculations were employed to investigate the effect of Tm, Ho and Er substitutional dopants on the electronic and optical properties of Yb activated hexagonal zinc titanate (Yb:ZnTiO3). ...