First Principle Study of the Mechanical Properties and Phonon Dispersion of the Iron Pnictide Compound EuFe2As2
Joint Authors
Otieno, C. O.
Nyawere, P. W. O.
Omboga, N. K.
Source
Issue
Vol. 2020, Issue 2020 (31 Dec. 2020), pp.1-6, 6 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2020-09-26
Country of Publication
Egypt
No. of Pages
6
Main Subjects
Medicine
Information Technology and Computer Science
Abstract EN
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.
American Psychological Association (APA)
Omboga, N. K.& Otieno, C. O.& Nyawere, P. W. O.. 2020. First Principle Study of the Mechanical Properties and Phonon Dispersion of the Iron Pnictide Compound EuFe2As2. The Scientific World Journal،Vol. 2020, no. 2020, pp.1-6.
https://search.emarefa.net/detail/BIM-1213953
Modern Language Association (MLA)
Omboga, N. K.…[et al.]. First Principle Study of the Mechanical Properties and Phonon Dispersion of the Iron Pnictide Compound EuFe2As2. The Scientific World Journal No. 2020 (2020), pp.1-6.
https://search.emarefa.net/detail/BIM-1213953
American Medical Association (AMA)
Omboga, N. K.& Otieno, C. O.& Nyawere, P. W. O.. First Principle Study of the Mechanical Properties and Phonon Dispersion of the Iron Pnictide Compound EuFe2As2. The Scientific World Journal. 2020. Vol. 2020, no. 2020, pp.1-6.
https://search.emarefa.net/detail/BIM-1213953
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1213953