نتایج جستجو برای: functional density theory
تعداد نتایج: 1657734 فیلتر نتایج به سال:
The stacking mechanism of the 1H-4H proton transfer in 4-pyridone, 4-pyridinthione and p-aminopyridineare constructed. For quantitative description of this process by means of the quamtumchemicalmethod density functional theory (DFT) the activation energy (
In present work, we have calculated the electronic properties including density of states and electron density for GaN, InN and InxGa1-xN in wurtzite phase for x=0.5. The study is based on density functional theory with full potential linearized augmented plane wave method by generalized gradient approximation for calculating electronic properties. In this report we concluded that InxGa1-xN ba...
In this paper, some electronics properties of new superconductor Sr2VO3FeAs, such as density of states, band structure, density of electron cloud and bound lengths in the ground state have been calculated. According to N(Ef) in ground state CV/T value has been estimated. The calculations were performed in the framework of density functional theory (DFT), using the full potential linearized augm...
Density-functional theory requires an extra variable besides the electron density in order to properly incorporate magnetic-field effects. In a time-dependent setting, gauge-invariant, total current takes that role. A peculiar feature of static ground-state setting is, however, gauge-dependent paramagnetic appears as additional instead. An alternative, exact reformulation terms has long been so...
A new method has been developed within the framework of density functional theory to aid in the study of the dielectric properties of multi-component systems, with explicit treatment of surface and interface effects. Specially, we have determined the position dependent dielectric constant profiles for Si–SiO2 and SiO2polymer systems.We find that at regions close to surfaces and interfaces, the ...
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