Study of dynamic and thermodynamic properties of zinc-blend and wurtzite cadmium sulfide (CdS) using density functional theory.

The dynamic and thermodynamic properties of wurtzite (wz) and zinc-blend (zb) CdS are investigated within the density functional theory using different approximation methods such as LDA, PBE, and DFT+U. Hellmann–Feynman approach is implemented for the relaxation of atomic position for both phases. T...

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Publicado en:	Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 77; no. 2; pp. 171 - 180
Autores principales:	Edossa, Teshome Gerbaba, Woldemariam, Menberu Mengasha
Formato:	Artículo
Publicado:	De Gruyter Feb2022
Materias:	Density functional theory Thermodynamics Cadmium sulfide Wurtzite Permittivity Specific heat Polymer blends Zinc oxide thin films Zinc oxide synthesis
Acceso en línea:	Ver este registro en EBSCOhost