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Abstract: Structural, electronic and magnetic properties of cubic perovskite SnTaO3 have been investigated for the first time using the full potential linearized augmented plane wave (FP-LAPW) method within the frame work of density functional theory (DFT). The calculated lattice constant is found consistent with the experimental results, while the electronic band structure shows that SnTaO3 is metallic. The electronic cloud of the material demonstrates that the bond nature between Ta and O is covalent, whereas between Sn and O is ionic. The spin up and spin down band profiles for the compound are found symmetric, which reveal no spin polarization at the Fermi level. Furthermore the magnetic moments of the adjacent atoms and as a whole are very weak. Hence our results show that SnTaO3 behaves much like a simple metal paramagnetic. No such experimental evidence for SnTaO3 is existed. The overall study of the simple metallic nature of SnTaO3 predicts that it can be used as a new electrode material. [Copyright &y& Elsevier]

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]