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Structural, Elastic, and Electronic Properties of Antiperovskite Chromium-Based Carbides ACCr3 (A = Al and Ga)
Joint Authors
Sun, Yuping
Tong, P.
Lu, W. J.
Lin, S.
Shao, D. F.
Source
Advances in Condensed Matter Physics
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-7, 7 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-01-10
Country of Publication
Egypt
No. of Pages
7
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Shao, D. F.& Lu, W. J.& Lin, S.& Tong, P.& Sun, Yuping. 2013. Structural, Elastic, and Electronic Properties of Antiperovskite Chromium-Based Carbides ACCr3 (A = Al and Ga). Advances in Condensed Matter Physics،Vol. 2013, no. 2013, pp.1-7.
https://search.emarefa.net/detail/BIM-448557
Modern Language Association (MLA)
Shao, D. F.…[et al.]. Structural, Elastic, and Electronic Properties of Antiperovskite Chromium-Based Carbides ACCr3 (A = Al and Ga). Advances in Condensed Matter Physics No. 2013 (2013), pp.1-7.
https://search.emarefa.net/detail/BIM-448557
American Medical Association (AMA)
Shao, D. F.& Lu, W. J.& Lin, S.& Tong, P.& Sun, Yuping. Structural, Elastic, and Electronic Properties of Antiperovskite Chromium-Based Carbides ACCr3 (A = Al and Ga). Advances in Condensed Matter Physics. 2013. Vol. 2013, no. 2013, pp.1-7.
https://search.emarefa.net/detail/BIM-448557
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-448557