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Phonon Dynamics and Transport Properties of Copper Thiocyanate and Copper Selenocyanate Pseudohalides

[Image: see text] The phonon transport properties of CuSCN and CuSeCN have been investigated using the density functional theory and semiclassical Boltzmann transport theory. The Perdew–Burke–Ernzerhof functional shows an indirect (direct) electronic band gap of 2.18 eV (1.80 eV) for CuSCN (CuSeCN)....

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Detalles Bibliográficos
Autores principales:	Singh, Nirpendra, Anjum, Dalaver, Das, Gobind, Qattan, Issam, Patole, Shashikant, Sajjad, Muhammad
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2020
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7658937/ https://www.ncbi.nlm.nih.gov/pubmed/33195916 http://dx.doi.org/10.1021/acsomega.0c03696

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