Browsing by Author "Sifuna, James"

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  • Sifuna, James; . Manyali, George S; Wabululu, Elicah; Songa, Carolyne; Otieno, Alloysious; Sironik, Stephen (2020-01-07)
    We report using density functional theory (DFT), the ground-state properties of the recently synthesized and characterized Sr3[C2N]2 crystal. The nearly colorless, centrosymmetric Sr3[C2N]2 crystallizes in a monoclinic ...
  • Sifuna, James; Garc´ıa-Ferna´ndez, Pablo; Manyali, George S.; Amolo, George; Junquera, Javier (2020-01-17)
    Transition metal dichalcogenide materials MX2(M = Mo, W;X = S,Se) are being thoroughly studied due to their novel two-dimensional structure, that is associated with exceptional optical and transport properties. From a ...
  • Sifuna, James; -Ferna´ndez, Pablo Garc´ıa; Manyali, George S.; George, Amolo; Junquera, Javier (African school for Electronic Structure Methods and Applications (ASESMA), 2020-04-07)
    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 PbTiO3 slabs. For sufficiently thick domains (n = 16 unit cells ...
  • Manyali, George S; Sifuna, James (AIP Advance, 2019-12-19)
    Using first principles calculation,the structural and mechanical properties ofβ-BP3N6 ,which adopts an orthorhombic structure with space group Pna21(no.33),were determined at three different pressure values(0,20,and ...

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