Elastic properties and chemical bonding in ternary arsenide SrFe2As2 and quaternary oxyarsenide LaFeAsO – Basic phases for new 38–55 K superconductors from first principles
✍ Scribed by I.R. Shein; A.L. Ivanovskii
- Publisher
- Elsevier Science
- Year
- 2009
- Tongue
- English
- Weight
- 330 KB
- Volume
- 469
- Category
- Article
- ISSN
- 0921-4534
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✦ Synopsis
Here we report the first-principle FLAPW-GGA calculations of the elastic properties of two related layered phases, namely, the ternary arsenide SrFe 2 As 2 and the quaternary oxyarsenide LaFeAsO -basic phases for the newly discovered ''1 2 2" and ''1 1 1 1" 38-55 K superconductors. The independent elastic constants (C ij ), bulk moduli, compressibility, and shear moduli are evaluated and discussed. The numerical estimates of the elastic parameters of the polycrystalline SrFe 2 As 2 and L\aFeAsO ceramics are performed for the first time. Additionally, the peculiarities of chemical bonding in these phases are discussed.