First Principle Study of the Mechanical Properties and Phonon Dispersion of the Iron Pnictide Compound EuFe2As2.
We present results on the first principle study of the elastic constants and the phonon dispersion of EuFe2As2 at zero pressure. The ground-state energy calculations were performed within Density Functional Theory (DFT) and the generalized gradient approximation using the pseudopotential method with...
| Publicado en: | Scientific World Journal pp. 1 - 7 |
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| Autores principales: | , , |
| Formato: | Journal Article |
| Publicado: |
Wiley-Blackwell
9/26/2020
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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=ccm&AN=146101360&site=ehost-live header: @attributes: shortDbName: ccm uiTerm: 146101360 longDbName: CINAHL Complete uiTag: AN controlInfo: bkinfo: dissinfo: jinfo: jid: 1537744X 1BX5 jtl: Scientific World Journal issn: 1537744X maglogo: N pubinfo: dt: 9/26/2020 pid: 480 pub: Wiley-Blackwell place: Malden, Massachusetts artinfo: ui: 146101360 146101360 NLM33061859 10.1155/2020/5986073 NLM33061859 146101360 ppf: 1 ppct: 6 formats: tig: atl: First Principle Study of the Mechanical Properties and Phonon Dispersion of the Iron Pnictide Compound EuFe2As2. aug: au: Omboga, N. K. Otieno, C. O. Nyawere, P. W. O. affil: Department of Physics, Kisii University, P.O. Box 408, Kisii, Kenya sug: ab: We present results on the first principle study of the elastic constants and the phonon dispersion of EuFe2As2 at zero pressure. The ground-state energy calculations were performed within Density Functional Theory (DFT) and the generalized gradient approximation using the pseudopotential method with plane-wave basis sets. The projector augmented-wave (PAW) pseudopotentials were used in our calculation. The open source code QUANTUM ESPRESSSO was used with its pseudopotential database. The study on the elastic constants at zero pressure was a clear indication that the compound is mechanically stable, and the phonon dispersion study also indicated that the compound is dynamically stable. The elastic constants and mechanical properties also led to the conclusion that the compound is ductile and anisotropic. pubtype: Academic Journal doctype: Journal Article ougenre: Article language: English refInfo: holdings: @attributes: islocal: N |
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