in this thesis, structural, electronical, and optical properties of inverse pervskite(ca3pbo) in cubic phase have been investigated.the calculation have been done based on density functional theory and according to generalized gradiant approximate (gga) as correlating potential. in order to calculate the configurations, implementing in the wien2k code have been used from 2013 version. first of ...

a novel acrylic acid-functionalized fe3o4 magnetic nanoparticle with a core-shell structure was developed for utilization as a heterogeneous organosuperacid in chemical transformations. the structural, surface, and magnetic characteristics of the nanosized catalyst were investigated by various techniques such as transmission electron microscopy (tem), thermogravimetric analysis (tga), and ft-ir...

  We have investigated the electronic structure of Ru1-xCrxCaO3 using the full potential linearized augmented plane wave method within the local spin density approximation. We have obtained the spin magnetic moment centered at Ru sites from LSDA calculation. The Ru magnetic moment is consistent with the experimental estimates and is lower than the t32g↑t12g↓ electronic configuration. Cr decreas...

High magneto- crystalline anisotropy (ku=7×106j/m3) of L10-FePt nanoparticles are an excellent candidate for ultra high-density magnetic recording. The 4 nm FePt nanocrystals were prepared by superhydride reduction of FeCl2·4H2O and Pt(acac)2 precursors in the phenyl ether by reduction of the 1, 2-hexadecanediol and LiBEt3H superhydride. The crystal and magnetic structures were studied by XRD a...