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Ferromagnetic metallic inverse-perovskite (Eu 3 O)In is studied using hybrid functional theory (HF) in the frame work DFT. The calculated structural parameters and geometries of the material are calculated by different exchange correlation potentials and found that HF results are closed to the experiments. Electronic charge density explains the bond nature and polarization. The spin polarized electronic band profiles and density of states reveal the metallic nature of the compound. The Eu f-state splitting show that the valance bands are dominated mainly by f-[a 2 ], f-[x(T 1 )], f-[y(T 1 )] and f-[z(T 1 )] states. The ground state magnetic phase of the compound is optimized. The optimum energy and magnetic susceptibility confirm the ferromagnetic nature of the compound. On the basis of different properties presented it is predicted that this compound is magnetoresistive material. [ABSTRACT FROM AUTHOR]

Osmium based perovskites AOsO 3 (A=Ca, Sr and Ba) have been studied theoretically using density functional theory approach. These studies show that CaOsO 3 and SrOsO 3 are orthorhombic and BaOsO 3 is cubic and are consistent with the experiments. The electronic band structures demonstrate that these compounds are metals. The magnetic studies verify the experimental observations at low temperature, where the spin effects are canceled by the orbitals. The stable magnetic phase optimizations and magnetic susceptibilities calculations by the post-DFT treatment confirm that CaOsO 3 and SrOsO 3 are weak ferromagnetic whereas BaOsO 3 is a paramagnetic material. The directional magnetic study shows that these compounds are magnetically anisotropic, and reveals that the easy magnetization axis is [001] direction. [ABSTRACT FROM AUTHOR]

Mg-rich intermetallic NdNiMg 5 in orthorhombic phase with space group Cmcm (No. 63) has been studied theoretically using hybrid functional (HF–B3PW91) within the frame work of density functional theory (DFT). The calculated structural parameters and geometries are found in good agreement with the experiments. The electronic properties of the material reveal the metallic nature. Nd 4f-states splitting show that A 2 , y[t 1 ] and z[t 1 ] contributed in the valence band; x[t 1 ], ksi[t 2 ] and eta[t 2 ] in conduction band; where zeta[t 1 ] state completely lay at the Fermi level make the compound metallic. The electrical properties show that the material has significant conductivity above the room temperature. The stable magnetic phase of the compound is optimized which show that the material is stable in G-type antiferromagnetic (AFM) phase and Nd–Ni direct magnetic exchange interactions are involved. The calculated effective magnetic moments of Nd is 3.70 μ B per unit cell. The post-DFT calculations also confirm the AFM phase of the compound with Neel temperature (T N) = 25 K and Curie-Weiss constant (θ) = −23 K. Based on the above physical properties it is expected that this intermetallic could be used in spin valve and magnetic memory devices. • Mg-rich intermetallic NdNiMg 5 has been investigated theoretically using hybrid density functional theory. • The electronic properties of the material reveal the metallic nature. • The electrical properties show that the material has significant conductivity above the room temperature. • Stable magnetic phase of the compound is G-type anti-ferromagnetic phase. • The post-DFT calculations also confirm the AFM phase of the compound. [ABSTRACT FROM AUTHOR]