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In this paper, structural, electronic and magnetic properties of the aluminum-rich intermetallic alloy Al13Fe4 are investigated using full potential linearized augmented plane waves (FPLAPW) approach in the frame work of density functional theory (DFT). The calculated structural parameters are consistent with the experimentally reported data. In this alloy, Fe atoms possess different coordination numbers with Al atoms, i.e., Fe(1) and Fe(2) have the same coordination number 5, whereas Fe(3), Fe(4) and Fe(5) have 4, 7 and 9 coordination numbers, respectively. The compound is found metallic and ferromagnetic in nature. Post-DFT (BoltzTraP code) calculations confirm the ferromagnetic and anisotropic behavior. The Fe(5) atom plays a central role in the electronic and magnetic properties of the alloy due to the large coordination with Al atom as compared to the rest Fe atoms. [ABSTRACT FROM AUTHOR]

Ternary palladium and platinum oxides NaPd3O4 and NaPt3O4 are studied theoretically using DFT. The calculated structural parameters and geometry are found consistent with the experiments. The mechanical properties analysis show that both compounds are elastically stable; anisotropic and reveal the ductile nature. Electronic cloud explain that the chemical bond between Na and Pd/Pt is ionic, whereas between O and Pd/Pt is covalent. The electronic band structures and densities of states demonstrate that these compounds are metals. The d-state splitting explains the origin of the electronic behaviour of these oxides. The optimised magnetic phase energies and magnetic susceptibility confirm that these oxides are paramagnetic metals. [ABSTRACT FROM AUTHOR]