نتایج جستجو برای: electronic density distribution
تعداد نتایج: 1173593 فیلتر نتایج به سال:
the electronic structure, energy band structure and electronic density of 2 sno ceramic in cubicphase have been investigated using first principle full potential-linearized augmented plane wave (fp-lapw)method within density functional theory (dft). local density approximation (lda) and the generalizedgradient approximation (gga), which are based on exchange- correlation energy optimization wer...
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 ...
in this investigation the effect of external field on the electron density of nanostructures of cds, cdse, cdte, gaas and polymeric structure of three, four, five and six units of cds as a kind of nanosolar cells has been studied theoretically. as modeling this system in nanodimension, molecular structures has used. specific properties of molecular structures permit us to consider different sym...
In this paper, electronic structure, energy band structure and electronic density in cubic phase for semi-conductor MgSe are studied using WIEN2k package. This employs the Full Potential-Linearized augmented Plane Wave (FP-LAPW) method in the framework of Density Functional Theory (DFT) with generalize different approximations. The results showed a band gap of 2.4 eV at Γ point in the Birrouin ...
the methods which are used to analyze microstrip antennas, are divited into three categories: empirical methods, semi-empirical methods and full-wave analysis. empirical and semi-empirical methods are generally based on some fundamental simplifying assumptions about quality of surface current distribution and substrate thickness. thses simplificatioms cause low accuracy in field evaluation. ful...
boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...
among the low–dimensional allotropes of carbon, nanotubes and graphene have attracted very much attention from nano–science and nanotechnology specialists. they have been proposed as building blocks in nanometer device engineering. however, these structures are not defect–free. in this thesis, we focused on defective carbon nanotubes and graphene, and studied the effect of couple of very common...
first principle calculations were performed using density functional theory within the local spin density approximation (lsda) to understand the electronic properties of au(100)+tbt system and compare the results with au(100) and bulk au properties. band structure, the total dos and charge density for these materials are calculated. we found that the homo for au(100)+tbt becomes broader than au...
The electronic structure and spectra of 3-formylchromone and some of its derivatives are investigated using TD-DFT/B3LYB/6-311G (d, p) level of theory. The results of calculations show that all the studied compounds 1–6 are planar, as indicated from the dihedral angles. The electronic absorption spectra of the studied compounds are recorded in the UV-Vis region, in both ethanol (as polar solven...
to explore the possibility of using graphene based biosensor, adsorption of hydrogen peroxide on graphene has been investigated using density functional theory. the electronic properties of defect free and defective graphene in the presence of different number of hydrogen peroxide have been studied. the graphene with the most stable configuration defect named as sw defect is considered. the hig...
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