First-principles study of the structural and elastic properties of orthorhombic rare-earth...

Analysis of Na2CuP ternary semiconductor compound for optoelectronic application by first-principles methods using GGA and mGGA functionals

R Musembi, M Mbilo, M Nyamunga, J Kachila - Computational Condensed …, 2024 - Elsevier
An ab initio study of Zintl Na 2 CuP ternary semiconductor compounds was carried out by
applying first-principles methods to calculate the structural, electronic, elastic, mechanical …
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Computational investigation on structural, elastic, and optoelectronic properties of low-cost perovskites CaSiX3 (X= S, Se, and Te): photovoltaic application

Z Bouguerra, H Bennacer, A Boukortt… - Computational …, 2024 - Elsevier
This paper employs the density functional theory to investigate the structural, elastic, and
optoelectronic properties of chalcogenide-based perovskite CaSiX 3 (X= S, Se, and Te) for …
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