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...
| Published in: | Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 77; no. 2; pp. 171 - 180 |
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| Main Authors: | , |
| Format: | Article |
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De Gruyter
Feb2022
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| Subjects: | |
| Online Access: | View this record in EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=155148741&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 155148741 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 09320784 FL07 jtl: Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences issn: 09320784 maglogo: N pubinfo: dt: Feb2022 vid: 77 iid: 2 pid: 1734 pub: De Gruyter artinfo: ui: 155148741 10.1515/zna-2021-0211 ppf: 171 ppct: 9 formats: tig: atl: Study of dynamic and thermodynamic properties of zinc-blend and wurtzite cadmium sulfide (CdS) using density functional theory. aug: au: Edossa, Teshome Gerbaba Woldemariam, Menberu Mengasha affil: Department of Physics, Wollega University, P. O. Box 395, Nekemte, Ethiopia Department of Physics, Jimma University, P. O. Box 378, Jimma, Ethiopia su: Density functional theory Thermodynamics Cadmium sulfide Wurtzite Permittivity Specific heat Polymer blends Zinc oxide thin films Zinc oxide synthesis sug: subj: Density functional theory Thermodynamics Cadmium sulfide Wurtzite Permittivity Specific heat Polymer blends Zinc oxide thin films Zinc oxide synthesis keyword: 71.15.Mb chalcogenides PACS phonon dispersion thermodynamic property ab: 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. To guarantee the accuracy of calculation, the convergence test of total energy with respect to energy cutoff and k-point sampling is performed. The dynamic properties such as phonon dispersion, phonon density of state, frequency along with high symmetry points, static and dynamic polarizability, and dielectric constants are calculated. The obtained values are compared with previous theoretical results. DFT + U approximation gives a good result that is consistent with the available theory. Moreover, the vibrational energy, vibrational free energy, entropy, electron chemical potential, and constant-volume specific heat are obtained within LDA, PBE, and DFT + U approximations. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2022 holdings: @attributes: islocal: N |
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