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In this work we investigate their electronic band structures using the solid state density functional theory (DFT) approach.
Lattices energies and gradients are provided by a solid state density functional theory method with corrections for dispersive interactions (the DFT-D method) [4].
Anomalous interaction of terawatt-picosecond laser pulses allows side-on ignition of solid state density fusion fuel with the unexpected possibility of igniting uncompressed hydrogen boron p-11B.
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Under femtosecond laser irradiation, the energy is delivered into the material in a short time scale that absorption occurs at nearly solid-state density.
Fusion gains of more than 50 are obtained with an ignition temperature decreased to only 22.9 keV at an initial compression to 500 000 times the solid-state density.
At the electronic scale, quantum chemical, Hartree-Fock based methods and solid-state, density functional methods, while working from the same principles, are both useful in the appropriate electrochemical context.
In comparison with other methods, B3LYP/6-31G** is most accurate and economical to predict the solid-state densities of energetic nitramines.
This phenomenon was considered to occur because the strong interactions of polymer chains in the solid state increased the density (negative excess volume), resulting in the increase of the thermal conductivity of the blend.
Ш-nitride-based wurtzite semiconductors InN, GaN, AlN, and their alloys have attracted considerable attention in recent years due to their promising applications in solid state lighting, high-density optical storage, and full-color display [1-3].
Theoretical calculations as well as experimental data show that nitrogen in fcc iron and iron-based solid solutions increases the state density at the Fermi surface, whereas carbon contributes its electrons to the states below the Fermi surface.
The novel process may be used to produce excipient-free amorphous microparticles with desirable physical properties such as amorphous solid state, porosity and low bulk density.
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