structural, elastic, and electronic properties of antiperovskite chromium-based carbides accr3 (a = al and ga)

Clicks: 162
ID: 157970
2013
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
Popular

Ranked #27 of 56 articles by views in majallah-i ̒ulum-i bāghbānī

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 theoretically investigated antiperovskite chromium-based carbides ACCr3 through the first-principles calculation based on density functional theory (DFT). The structure optimization shows that the lattice parameter of ACCr3 is basically proportional to the radius of A-site elements. The calculated formation energies show that AlCCr3 and GaCCr3 can be synthesized at ambient pressure and are stable with nonmagnetic ground states. Based on the calculation of elastic constants, some elastic, mechanical, and thermal parameters are derived and discussed. AlCCr3 and GaCCr3 show ductile natures and may have similar thermal properties. From the analysis of the electronic structures, it was found that there are electron and hole bands that cross the Fermi level for AlCCr3 and GaCCr3, indicating multiple-band natures. The Fermi level locates at the vicinity of the density of states (DOSs) peak, which leads to a large DOS at Fermi level dominated by Cr-3d electrons. The band structures of AlCCr3 and GaCCr3 are very similar to those of the superconducting antiperovskite MgCNi3. The similarity may make AlCCr3 and GaCCr3 behave superconductively, which needs to be further investigated in theoretical and experimental studies.
Reference Key
shao2013advancesstructural, Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors ;D. F. Shao;W. J. Lu;S. Lin;P. Tong;Y. P. Sun
Journal majallah-i ̒ulum-i bāghbānī
Year 2013
DOI
10.1155/2013/136274
URL
http://dx.doi.org/10.1155/2013/136274
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.