First-principles prediction of structural, elastic, electronic and thermodynamic properties of the cubic SrUO3-Perovskite

作者：Sahli B; Bouafia H^*; Abidri B; Abdellaoui A; Hiadsi S; Akriche A; Benkhettou N; Rached D

来源：Journal of Alloys and Compounds, 2015, 635: 163-172.

DOI：10.1016/j.jallcom.2015.02.118

• Perovskites
• DFT
• FP-(L)APW plus lo
• GGA plus U
• Elastic constants
• Thermodynamic properties

In this paper, we investigate bulk properties of the cubic SrUO3-Perovskite in their nonmagnetic (NM), antiferromagnetic (AFM) and ferromagnetic (FM) states using all-electron self consistent Full Potential Augmented Plane Waves plus local orbital (FP-(L)APW + lo) method within PBEsol Generalized Gradiant density approximations.
Our calculation allowed us to predict that the more stable magnetic state of the cubic SrUO3-Perovskite is that of the ferromagnetic (FM). This work is the first prediction of elastic constants and their related parameters (Young modulus, shear modulus, Poisson ratio, Zener anisotropy and the Debye temperature) for this cubic compound using Mehl method. We have employed the GGA(PBEsol) and GGA(PBEsol) + U to investigate the electronic band structure, density of states and electronic charge density of SrUO3-Perovskite. The electronic band structure calculations revealed that SrUO3 exhibits metallic behavior. On the other hand the charge density plots for [110] direction indicates a strong ionic character along the Sr-O bond while the U-O bond has strong covalent character. Finally, we have analyzed the thermodynamic properties using the quasi-harmonic Debye model to complete the fundamental characterization of cubic SrUO3-Perovskite.

• 出版日期2015-6-25