A DFT study on structural, vibrational properties, and quasiparticle band structure of solid nitromethane Using highly accurate FP-LAPW method with GGA approximation structural, electronic and elastic properties of cubic CaTiO 3 have been calculated from 0-120 GPa range of pressure. It is observed that lattice constant, bond length and anisotropy factor decrease with increase in pressure. Also the brittle nature and indirect band-gap of the compound become ductile and direct band-gap respectively at 120 GPa. Moduli of elasticity, density of the material, Debye temperature and wave elastic wave velocities increase with increase in pressure. Spin dependent DOS's plots show invariant anti-ferromagnetic nature of the compound under pressure. Our calculated results are in good agreement with available theoretical and experimental results. C 2015 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License. [http://dx.

The all-electron spin-polarized generalized gradient approximation to the density-functional theory is used to determine the binding energies, ground-state structures, electronic structures, and magnetic properties of the Y n clusters ͑n ഛ 17͒. The structural evolution of yttrium clusters, which favors a compact and icosahedral structural growth pattern, is elucidated and compared with the other group-III elemental clusters. The results show that clusters with n =7,13 are more stable than their respective neighbors. Furthermore, the maxima of magnetism at n = 8 and n = 13 observed experimentally are well described and the magnetic moments for most yttrium clusters are quite small except for Y 6 , Y 8 , and Y 12 -Y 14 . Particularly, the regular icosahedron structure with a giant moment of 19 B is favored for the Y 13 cluster. The similar magnetic features of the scandium and yttrium clusters shown in experiments can be attributed to a common structural motif for these two series of clusters. A change of magnetic ordering from ferromagnetic to antiferromagnetic is observed at n = 7, the exception being the systems Y n with n =8,13,14 which are found to be ferromagnetic. In addition, the calculated ionization potentials are in good agreement with the experimental results, which imply that the predictions of the ground-state geometries of those clusters are accurate.

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First‐principle calculations with the full‐potential linearized augmented plane‐wave (FP‐LAPW) method have been performed to investigate electronic and linear optical properties of the La2NaRuO6 double perovskite. Within the general gradient approximation (GGA), the spin‐polarized calculations predict La2NaRuO6 to be an insulator with antiferromagnetic interactions between the Ru atoms. A gap separation of about 0.64 eV has been shown in the band‐structure feature between the majority and minority spin components. The total spin magnetic moment is about 3.06μB, that mainly comes from Ru atom. The calculated structural parameters and spin moment are consistent with experimental values. The optical constants and energy‐loss spectrum are calculated within the electric‐dipole approximation and the main features shown by the optical function curves can be ascertained on the base of the analysis of the band structure. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)