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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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Detalhes bibliográficos
Publicado no:ACS Omega
Main Authors: Singh, Nirpendra, Anjum, Dalaver, Das, Gobind, Qattan, Issam, Patole, Shashikant, Sajjad, Muhammad
Formato: Artigo
Idioma:Inglês
Publicado em: American Chemical Society 2020
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7658937/
https://ncbi.nlm.nih.gov/pubmed/33195916
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.0c03696
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