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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Julkaisussa:ACS Omega
Päätekijät: Singh, Nirpendra, Anjum, Dalaver, Das, Gobind, Qattan, Issam, Patole, Shashikant, Sajjad, Muhammad
Aineistotyyppi: Artigo
Kieli:Inglês
Julkaistu: American Chemical Society 2020
Linkit: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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