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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Bibliographic Details
Published in:ACS Omega
Main Authors: Singh, Nirpendra, Anjum, Dalaver, Das, Gobind, Qattan, Issam, Patole, Shashikant, Sajjad, Muhammad
Format: Artigo
Language:Inglês
Published: American Chemical Society 2020
Online Access: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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