First-Principles Study of Electronic Structure, Mechanical, and Thermoelectric Properties of Ternary Palladates CdPd3O4 and TlPd3O4
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DOI: 10.1007/s11664-017-5976-9
Abstract: Ternary palladates CdPd3O4 and TlPd3O4 have been studied theoretically using the generalized gradient approximation (GGA), modified Becke–Johnson, and spin–orbit coupling (GGA–SOC) exchange–correlation functionals in the density functional theory (DFT) framework. From the calculated ground-state properties,… read more here.
Keywords: cdpd3o4 tlpd3o4; palladates cdpd3o4; principles study; ternary palladates ... See more keywords