James Sifuna

First principles insight into band gap tuning in bismuth based double perovskites X2NaBiCl6 (X = Cs, Rb, K) for enhanced optoelectronic and thermoelectric properties

Syed Zuhair Abbas Shah, Shanawer Niaz, Tabassum Nasir et al. · Results in Chemistry · 2023 · 42 citations · Full text

Natural Sciences, Materials Science, Physics +16

Origin of band inversion in topological Bi2Se3

Stephen Chege, Patrick Ning’i, James Sifuna et al. · AIP Advances · 2020 · 30 citations · Full text

Natural Sciences, Materials Science, Physics +17

A DFT computational design and exploration of direct band gap silver-thallium double perovskites

Syed Zuhair Abbas Shah, Shanawer Niaz, Tabassum Nasir et al. · Materials Science and Engineering B · 2023 · 19 citations

Natural Sciences, Materials Science, Physics +12

Unveiling the DFT perspectives on structural, elastic, optoelectronic, and thermoelectric properties of zirconate perovskites XZrO3 (X = Ca, Sr, Ba)

Syed Zuhair Abbas Shah, Dildar Hussain, Zeesham Abbas et al. · Inorganic Chemistry Communications · 2024 · 19 citations

Natural Sciences, Materials Science, Physics +15

Compatibility of DFT+U with non-collinear magnetism and spin-orbit coupling within a framework of numerical atomic orbitals

Fernando Gómez‐Ortiz, Nayara Carral-Sainz, James Sifuna et al. · Computer Physics Communications · 2023 · 11 citations · Full text

Natural Sciences, Physics, Condensed Matter Physics +15