| Autor: |
Chadli, Abdelhakim, Halit, Mohamed, Lagoun, Brahim, Mohamedi, Ferhat, Maabed, Said, Cheriet, Abderrahmane, Hlil, Elkebir, Farh, Hichem |
| Zdroj: |
Diffusion and Defect Data Part B: Solid State Phenomena; September 2019, Vol. 297 Issue: 1 p120-130, 11p |
| Abstrakt: |
The structural, elastic and anisotropic properties for rare earth manganites compound YMnO3 in ferromagnetic state with hexagonal structure, have been investigated using the ab initio calculations based on the density functional theory, this calculations were based on the full potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA). The agreement of the DFT (FP-LAPW) calculations including internal atomic relaxations, with the experimental data is very good. Other relevant quantities such as elastic constants, shear modulus, Young’s modulus, Poisson’s ratio, anisotropy factors, sound velocity, and Debye temperature have been calculated and discussed. |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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