strain induced modifications in the structural, electronic, and vibrational properties of beryllium chalcogenides

Clicks: 99
ID: 245104
2020
Free PDF
Article Quality & Performance Metrics
Overall Quality
Not rated
Combines reader engagement with the AI quality analysis. This article has not been analysed, so there is no overall score — reader engagement is measured and shown alongside.
AI Quality Assessment
Not analyzed
Readership in this journal
Emerging

Ranked #42 of 51 articles by views in journal of hydrology: x

Most read Least read

Bar heights use a square-root scale.

Mint this article as an NFT
Not yet minted

Create a permanent, verifiable on-chain record of this article on the Scimatic Network. The NFT is held in your Journament account, and you can withdraw it to your own wallet at any time.

5 SUSD one-off · no wallet required
Sign in to mint
Abstract
We have studied the strain induced modifications in the structural, electronic, and vibrational properties of beryllium chalcogenide (groups II–VI) BeX (where X = S, Se, and Te) compounds by employing first-principles calculation within the framework of density-functional theory based on the plane-wave pseudopotential method with implementation of the local-density approximation functional. We have gradually applied biaxial strain on BeX compounds and observed changes in the structure of these compounds. The calculated structural properties such as lattice parameter, bulk modulus, and bandgap are in good agreement with the previously reported theoretical and experimental values. It is found that the calculated bandgaps are indirect from the Γ → X direction and vary with the applied strain. It is also confirmed by the density of states calculations. To study the dynamical stability of BeX compounds, we have calculated the vibrational properties. The calculated bandgap and phonon frequencies vary with the applied strain. For a higher value of the applied strain, we found imaginary phonon frequencies for all three compounds. The bandgap and phonon frequencies decrease as we move from a lower to a higher atomic number (i.e., from S to Te) for BeX compounds.
Reference Key
bhojani2020aipstrain Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors ;Amit K. Bhojani;Himadri R. Soni;Prafulla K. Jha
Journal journal of hydrology: x
Year 2020
DOI
10.1063/1.5121832
URL
http://dx.doi.org/10.1063/1.5121832
Keywords
physics

Citations

No citations found. To add a citation, contact the admin at info@scimatic.org

Comments

No comments yet. Be the first to comment on this article.