| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1615054 | Journal of Alloys and Compounds | 2013 | 5 Pages |
Abstract
A new high pressure structure of the CaSi2 compound is predicted from first-principles calculations. It corresponds to the KHg2-type which is a slightly distorted derivative of the AlB2-type. Several indications suggest that it is likely the true structure of the superconducting high pressure polymorph of the CaSi2 compound commonly reported as AlB2-like polymorph.
► A new polymorph of the CaSi2 compound is predicted. ► The new structure is likely the true structure of the AlB2-like polymorph. ► Structural and vibrational properties are investigated.
Related Topics
Physical Sciences and Engineering
Materials Science
Metals and Alloys
Authors
H. Bouderba,