In this study, first principles calculations based on density functional theory were used to evaluate optimized sructures and the total energy of the La doped PbTiO3 tetragonal (P4mm phase group). The calculations were conducted using local density approximation (LDA) functional as implemented in Cambridge Serial Total Energy Package (CASTEP) computer code. The different composition of Lanthanum (x) were doped on PbTiO3 resulting Pb1-xLaxTiO3 and its effect on the structural of Pb1-xLaxTiO3 were investigated. The different composition of La changed the lattice parameter and the volume of Pb1-xLaxTiO3. The total energy also were calculated and x= 0.2 is suitable composition of dapant to doped with PbTiO3 which is more stable compared with the other composition. The results are compared with experimental and other theoretical data.
In this paper, the effect of substitution of Co by d-valent elements such as Ag and Pt on electronic structure and magnetic properties of full Heusler type Co2FeSi alloys was investigated. Structural study reveals the presence of a small gap in the minority band structure around the vicinity of the Fermi level on Co2FeSi resulting to half-metallic behaviour. However, CoFeSiAg and CoFeSiPt cannot preserved the half-metalicity due to disappearing of the gap in the minority band structure due to the creation of new states around the Fermi level in the minority density of states. The variation in the magnetic moment of Co2FeSi with change of the atoms was attributed to the change in the local magnetic moment of atoms.
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