DFT+U investigation of electronic, optical, and thermoelectric properties of YAuX (X=Si or Ge or Sn) half-Heusler alloys

Autor: Job W. Wafula, George S. Manyali, John W. Makokha, Yusuf Madallah, Soukaina Bouhmaidi, Larbi Setti

Publikováno v: Results in Physics, Vol 61, Iss , Pp 107747- (2024)

Half-heusler alloys are fascinating thermoelectric materials because they have superior mechanical and transport properties. In this study, we used dft+u calculations and the Boltztrap equation to examine the electronic, optical, and thermoelectric p

Externí odkaz: https://doaj.org/article/ed76de21ad98426a90f6cddef9667264

Low compressible β-BP3N6

Autor: George S. Manyali, James Sifuna

Publikováno v: AIP Advances, Vol 9, Iss 12, Pp 125029-125029-5 (2019)

Using first principles calculation, the structural and mechanical properties of β-BP3N6, which adopts an orthorhombic structure with space group Pna21 (no. 33), were determined at three different pressure values (0, 20, and 42.4 GPa). The nine indep

Externí odkaz: https://doaj.org/article/23bc61dec70147eda2db44dbac8f4992

Comparison of band -fitting and Wannier-based model construction for WSe2

Autor: Javier Junquera, James Sifuna, Pablo García-Fernández, George Amolo, George S. Manyali

Publikováno v: MRS Advances volume 5, pages 2281-2290 (2020)
UCrea Repositorio Abierto de la Universidad de Cantabria
Universidad de Cantabria (UC)
MRS Advances, 2020, 5(44), 2281-2290

Transition metal dichalcogenide materials $MX_2 (M=Mo,W;X=S,Se)$ are being thoroughly studied due to their novel two-dimensional structure, that is associated with exceptional optical and transport properties. From a computational point of view, Dens

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bcfb425642d903cea26f9836976d2e0d
https://doi.org/10.1557/adv.2020.111

DFT calculations of elastic, electronic and thermal properties of TiB2Mo

Autor: Job W Wafula, George S Manyali, John W Makokha

Publikováno v: Oxford Open Materials Science. 2

Ceramics are materials with good mechanical properties; however, low fracture toughness, intrinsic brittleness and poor resistance against oxidation at high temperatures are challenges limiting their applications. TiB2Mo is a ceramic material whose a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::882a887414a669b94105fecec5b91ef7
https://doi.org/10.1093/oxfmat/itac001

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

Autor: George S. Manyali, Pablo García-Fernández, George Amolo, James Sifuna, Javier Junquera

Publikováno v: Physical Review B. 101

We study from first principles the structural and electronic properties of head-to-head (HH) and tail-to-tail (TT) ${180}^{\ensuremath{\circ}}$ domain walls in isolated free-standing ${\mathrm{PbTiO}}_{3}$ slabs. For sufficiently thick domains $(n=16

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9e47b4cf9746d866c13699975353560e
https://doi.org/10.1103/physrevb.101.174114