The Third-Order Elastic Moduli and Debye Temperature of SrFe2As2 and BaFe2As2: a First-Principles Study
The second- and third-order elastic constants of SrFe 2 As 2 and BaFe 2 As 2 with tetragonal structure are investigated by the first-principles methods combined with homogeneous deformation theory. The effective second-order elastic constants are obtained from the second- and third-order elastic con...
Gespeichert in:
| Veröffentlicht in: | Journal of superconductivity and novel magnetism 2017-07, Vol.30 (7), p.1749-1756 |
|---|---|
| Hauptverfasser: | , , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| Zusammenfassung: | The second- and third-order elastic constants of SrFe
2
As
2
and BaFe
2
As
2
with tetragonal structure are investigated by the first-principles methods combined with homogeneous deformation theory. The effective second-order elastic constants are obtained from the second- and third-order elastic constants for SrFe
2
As
2
and BaFe
2
As
2
. Based on the effective second-order elastic constants, the phase stabilities and the Debye temperature of SrFe
2
As
2
and BaFe
2
As
2
have been investigated. It is predicted that SrFe
2
As
2
and BaFe
2
As
2
with tetragonal structure are not mechanically stable above 12.70 and 14.28 GPa, respectively, which agree with the available experimental and theoretical values. |
|---|---|
| ISSN: | 1557-1939 1557-1947 |
| DOI: | 10.1007/s10948-017-4006-8 |