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First-principles calculations to investigate the elastic, electronic, dynamical, and optical properties of cubic ZrCoAs half-Heusler semiconductor for photovoltaic applications

The electronic, mechanical, elastic, dynamical, and optical properties of the ZrCoAs half-Heusler compound have been systematically investigated using the plane wave self-consistent field approach with the Perdew-Burke-Erzerhof generalized gradient approximation (GGA-PBE) exchange-correlation functi...

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Principais autores: Lynet Allan, R.E. Mapasha, Winfred M. Mulwa, Julius M. Mwabora, Robinson J. Musembi
Format: Artigo
Sprog:Inglês
Udgivet: Elsevier 2024-06-01
Serier:Results in Materials
Fag:
Cubic ZrCoAs
Half-Heusler semiconductor
Photovoltaic
Elastic properties
Electronic properties
Dynamical properties
Online adgang:http://www.sciencedirect.com/science/article/pii/S2590048X24000323
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