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Browsing by Author "Manyali, George S."

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Ab Initio Study of K3Cu3P2 Material for Photovoltaic Applications

Mbilo, Mwende; Manyali, George S.; Musembi, Robinson J. (PASET, 2022-03-25)

Search for e cient materials for application in the elds of optoelectronics and photovoltaics are active areas of research across the world. The potential of compounds such as K3Cu3P2 is not yet fully realized. Therefore, ...
Comparison of band-ﬁtting and Wannier-based model construction for WSe2

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 ...
A DFT study of mechanical properties of hcp rhenium

Manyali, George S. (2021-10-23)

In the present paper, hcp Re was investigated in terms of its structural, elastic, mechanical and thermodynamic properties using density-functional theory (DFT). The local density approximation was employed for the exchange ...
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

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 ...
FT investigation of structural, elastic, electronic, thermodynamic and optical properties of KCuZ (Z= Te, Se) solar absorbers

Yusuf, Madallah; saouma, Felix O.; Manyali, George S.; WAFULA, Job W.; Huxley, Odanga (2022-09)

In this study, we have investigated the electronic , structural, elastic, optical and thermodynamic properties of the copper-based ternary semiconductors, that is, KCuZ (Z= Te, Se). The properties of these materials have ...
Low Born e ective Charges, High Covalency and Strong Optical Activity in X2+ 3 Bi3􀀀��N3􀀀�� (X=Ca,Sr,Ba) inverse-perovskites

Wakini, Jasmine; Songa, Carolyne; Chege, Stephen; .Saouma, Felix O; Wabululu, Elica; Nyawere, P.W.O; Odari, Victor; Sifuna, James; Manyali, George S. (2022-03)

We compute for the rst time a complete charge analysis (Bader and Born e ective) on X2+ 3 Bi3􀀀N3􀀀 (X=Ca,Sr,Ba). The crystals show a great electron sharing with little possibility of ferroelectricity. Inverse perovskites ...

Browsing by Author "Manyali, George S."

Browsing by Author "Manyali, George S."

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