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In this paper, we report the systematic study of formation energy, electronic, and magnetic properties of Iron-doped Hydrogen-saturated Silicon Nanowire (Fe:H-SiNW) using the first principle density functional theory. The results were obtained by the generalized gradient approximation (GGA) approach and examined along (100) direction-oriented silicon nanowire with a diameter of 1nm. The results showed that H-SiNW is a nonmagnetic semiconductor, while Fe:H-SiNW is a ferromagnetic half-metal. This study revealed that H-SiNW doped by Fe impurity can form a new type of 100% spin-polarized material, which is potentially fascinating for nano-electronic and nano-spintronic devices. [ABSTRACT FROM AUTHOR]

The rapidly growing population in the world demands an increase in the support of human life by providing massive production of food and medicine. As a result, the catalyst used in the production of the material plays a key role leading to intensive research. Synthesis of nanomaterials is becoming an important way to discover new catalysts by changing sizes and combining two or more metals on the nanoscale. Pd-based catalysts are well-known catalysts such as Pd-Pt, Pd-H, and Pd-Au for many chemical reactions such as the direct synthesis of hydrogen peroxide. Therefore, the provision of nanocluster bimetallic catalysts offers more benefits such as the rearrangement of surfaces to suit characteristics and lower material costs. However, the stability of the catalyst challenges researchers beyond reactivity and selectivity. In this paper, we predict the structural stability of Pd-based catalysts using a density functional theory approach. We use the 38-atom model in the M6@Pd32 core shell, where M is Hg, Pt, Au, Cu, Ni, Cu, Zn, Ag, Pd, and Cd, Pt. We prepared and investigated a series of structures such as truncated octahedral (TO) and polyhedral (PH) by calculating the excess energy. Based on our calculations and placing the monometallic Pd38 nanocluster as a reference, the TO structure is more stable than that of PH. The Zn6@Pd32 system showed the most stable followed by Cd6@Pd32 and Hg6@Pd32 was the worst. [ABSTRACT FROM AUTHOR]

The utilization of non-renewable energy source is expanding quickly which brings about a rising global warming and other ecological issues. To dispose of this perilous circumstance, the analysts put forth attempts to foster innovations that depend on inexhaustible sources. First principle computations of structural, band structure and optical properties of CdZnS2 semiconductors are concentrated in the current paper inside the system of density functional theory (DFT) and Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA) encapsulated in Wien2k code. The full potential linearized augmented plane wave method (FP-LAPW) method is used for solving the basis sets. The band structure and density of states (DOS) are registered for that yield 1.37 eV band gap of this compound. The integrated absorption coefficient is 77.976 5548 (×104 eV/cm) is computed by the absorption spectra. All the electronic and optical properties prove that this compound is reasonable for photovoltaic and optoelectronic applications. [ABSTRACT FROM AUTHOR]

We calculate the electric dipole (E1) and the magnetic dipole (M1) giant resonances with noniterative finite amplitude methods and demonstrate how the fully microscopic density functional theory predicts the giant resonances without any phenomenological parameters. Then, we calculate neutron capture reactions based on the statistical Hauser-Feshbach theory with the result of E1 and M1 transitions and find that the capture cross sections for deformed nuclei are enhanced due to the contribution from the low energy M1 scissors mode. [ABSTRACT FROM AUTHOR]