A comparison study of the structural electronic, elastic and lattice dynamic properties of ZrInAu and ZrSnPt.
To estimate the structural, electronic, elastic and dynamic properties of ZrInAu and ZrSnPt compounds, the density functional theory within the general gradient approximation was used. The computed lattice parameters, bulk modulus and the derivation of bulk modulus with respect to pressure were disp...
| Publicado en: | Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 76; no. 6; pp. 559 - 568 |
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| Autores principales: | , |
| Formato: | Artículo |
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De Gruyter
Jun2021
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=152080935&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 152080935 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: Jun2021 vid: 76 iid: 6 pid: 1734 pub: De Gruyter artinfo: ui: 152080935 10.1515/zna-2021-0014 ppf: 559 ppct: 9 formats: tig: atl: A comparison study of the structural electronic, elastic and lattice dynamic properties of ZrInAu and ZrSnPt. aug: au: Erden Gulebaglan, Sinem Kilit Dogan, Emel affil: Department of Electric and Energy, Van Vocational School, Van Yuzuncu Yil University, 65080 Van, Turkey Department of Physics, Van Yuzuncu Yil University, 65080 Van, Turkey su: Bulk modulus Elasticity Elastic constants Density functional theory Density of states Lattice constants sug: subj: Bulk modulus Elasticity Elastic constants Density functional theory Density of states Lattice constants keyword: density functional theory dynamic properties elastic properties electronic properties ZrInAu ZrSnPt ab: To estimate the structural, electronic, elastic and dynamic properties of ZrInAu and ZrSnPt compounds, the density functional theory within the general gradient approximation was used. The computed lattice parameters, bulk modulus and the derivation of bulk modulus with respect to pressure were displayed and compared with the theoretical result. The indirect band gap for ZrInAu was found to be 0.48 eV, and for ZrSnPt the indirect band gap was found as 1.01 eV. Elastic stiffness constants, bulk, shear and Young's module, Poisson's coefficients and Zener anisotropy factor are calculated. Elastic properties showed that the ZrSnPt compound is more durable than the ZrInAu compound. Phonon distribution curves and density of states were investigated using a density functional perturbation theory. Both ZrInAu and ZrSnPt compounds were demonstrated to be dynamically stable. The results of this study were obtained for the first time in the literature. These results will make an important contribution to the literature. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2021 holdings: @attributes: islocal: N |
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