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...
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| Format: | Article |
| Language: | English |
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Wiley
2020-01-01
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| Series: | The Scientific World Journal |
| Online Access: | http://dx.doi.org/10.1155/2020/5986073 |
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| author | N. K. Omboga C. O. Otieno P. W. O. Nyawere |
| author_facet | N. K. Omboga C. O. Otieno P. W. O. Nyawere |
| author_sort | N. K. Omboga |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-9470bc2107ed43e083ceb12c76d13602 |
| institution | Kabale University |
| issn | 2356-6140 1537-744X |
| language | English |
| publishDate | 2020-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | The Scientific World Journal |
| spelling | doaj-art-9470bc2107ed43e083ceb12c76d136022025-02-03T06:05:18ZengWileyThe Scientific World Journal2356-61401537-744X2020-01-01202010.1155/2020/59860735986073First Principle Study of the Mechanical Properties and Phonon Dispersion of the Iron Pnictide Compound EuFe2As2N. K. Omboga0C. O. Otieno1P. W. O. Nyawere2Department of Physics, Kisii University, P.O. Box 408, Kisii, KenyaDepartment of Physics, Kisii University, P.O. Box 408, Kisii, KenyaDepartment of Physical and Biological Sciences, Kabarak University, P.O. Box Private Bag Kabarak 20157, Nakuru, KenyaWe 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.http://dx.doi.org/10.1155/2020/5986073 |
| spellingShingle | N. K. Omboga C. O. Otieno P. W. O. Nyawere First Principle Study of the Mechanical Properties and Phonon Dispersion of the Iron Pnictide Compound EuFe2As2 The Scientific World Journal |
| title | First Principle Study of the Mechanical Properties and Phonon Dispersion of the Iron Pnictide Compound EuFe2As2 |
| title_full | First Principle Study of the Mechanical Properties and Phonon Dispersion of the Iron Pnictide Compound EuFe2As2 |
| title_fullStr | First Principle Study of the Mechanical Properties and Phonon Dispersion of the Iron Pnictide Compound EuFe2As2 |
| title_full_unstemmed | First Principle Study of the Mechanical Properties and Phonon Dispersion of the Iron Pnictide Compound EuFe2As2 |
| title_short | First Principle Study of the Mechanical Properties and Phonon Dispersion of the Iron Pnictide Compound EuFe2As2 |
| title_sort | first principle study of the mechanical properties and phonon dispersion of the iron pnictide compound eufe2as2 |
| url | http://dx.doi.org/10.1155/2020/5986073 |
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