First principle investigation of the structural, electronic and elastic properties of the Laves phase compounds SrX2 (X = Pd and Pt)
| Autor: | Jamil M. Khalifeh, Emad K. Jaradat, Mohammed Abu-Jafar, Raed Jaradat, Said M. Azar, K. F. Ilaiwi, Ahmad A. Mousa |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Materials science
Condensed matter physics Fermi level Plane wave General Physics and Astronomy chemistry.chemical_element Laves phase 01 natural sciences 010305 fluids & plasmas WIEN2k Metal symbols.namesake chemistry visual_art 0103 physical sciences visual_art.visual_art_medium symbols First principle 010306 general physics Valence electron Palladium |
| Zdroj: | Chinese Journal of Physics. 59:210-219 |
| ISSN: | 0577-9073 |
| DOI: | 10.1016/j.cjph.2019.03.004 |
| Popis: | Structural, electronic and elastic properties of the cubic Laves phases SrX2 (X = Pd and Pt) with Fd-3 m (No. 227) space group and crystallize in the MgCu2 structure are studied using the all-electrons full potential linearized augmented plane wave (FP-LAPW) method as implemented in the Wien2k code. The exchange-correlation potential (Exc) was treated within the scheme of Perdew, Burke, and Ernzerhof generalized gradient approximation (PBE-GGA). In present calculations, studied compounds show a metallic characteristic. When the palladium element was replaced with the platinum, the Fermi level was observed to be increased, indicating an increase in the additional valence electrons that filled the hybridized bonding states. The elastic constants were calculated for both compounds and show that the two compounds suitably verify the Born's mechanical stability criteria and have the ductile manner behaviors. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect