نتایج جستجو برای: Density of States (DOS)
تعداد نتایج: 21340449 فیلتر نتایج به سال:
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 ...
the effect of impurities on quantum chemical parameters of single-walled nanotubes (swnts) was studied using density functional theory (dft). the density of states (dos), fermi energy and thermodynamic energies of (5,5) carbon nanotubes were calculated in the presence of nitrogen impurity. it was found that this nanotube remains metallic after being doped with one nitrogen atom. the partial den...
The effect of impurities on quantum chemical parameters of single-walled nanotubes (SWNTs) was studied using density functional theory (DFT). The density of states (DOS), Fermi energy and thermodynamic energies of (5,5) carbon nanotubes were calculated in the presence of nitrogen impurity. It was found that this nanotube remains metallic after being doped with one nitrogen atom. The partial den...
In this paper, the density of states (DOS) of a planar d-wave Josephson junction is studied analytically. Two high temperature superconductors are separated by an interface with finite transparency coefficient. The c-axes are parallel to the interface and ab-axes have a mis-orientation. The tunneling occurs via the interface because of phase difference between superconducting bulks. The effec...
well-defined crystalline pbse nanocubes and nanospheres have been synthesized through a simple hydrothermal method by using pb2+- edta and pb2+- oleylamine complexes at 180°c for different reaction times. composition and morphology of the samples have been characterized by means of xrd and sem. gradual release process of pb2+ from pb2+-edta and pb2+-oleylamine complexes can adjust the growth ra...
In this work, the formation of oxygen-vacancy defect in 3d metals-doped TiO2 anatase and rutile structures is first investigated. The systematic calculations of formation energy, crystalline stability, band structure and density of state (DOS) of TiO2 samples of anatase and rutile doped with 3d transition metals with and without oxygen defect is done using FHI-aims as a software package based o...
Well-defined crystalline PbSe nanocubes and nanospheres have been synthesized through a simple hydrothermal method by using Pb2+- EDTA and Pb2+- oleylamine complexes at 180°C for different reaction times. Composition and morphology of the samples have been characterized by means of XRD and SEM. Gradual release process of Pb2+ from Pb2+-EDTA and Pb2+-oleylamine complexes can adjust the growth ra...
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...
Lithium iron orthosilicate (Li2FeSiO4) with Pmn21 space group is theoritically investigated as a chathode material of Li-ion batteries using density functional theory (DFT) calculations. PBE-GGA (+USIC), WC-GGA, L(S)DA (+USIC) and mBJ+LDA(GGA) methods under spin-polarization ferromagnetic (FM) and anti-ferromagnetic (AFM) procedure are used to investigate the material properties, includin...
the n-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. the quantum theoretical calculations for two crystal structures of n-(2-benzoyl-phenyl) oxalyl (compounds i and ii) were performed by density functional theory (b3lyp method and 6-311+g* basis set). from the optimized structures, geometric paramet...
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