[PDF] Top 20 Electronic Structures of S Doped Capped C SWNT from First Principles Study
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Electronic Structures of S Doped Capped C SWNT from First Principles Study
... prominent electronic prop- erties, which are promising materials for potential appli- cations in field emitters, nanoheterojunction, scanning tunneling microscopy tip, and other vacuum microelec- tronic devices ... See full document
5
Electronic Structures of Silicene Nanoribbons: Two Edge Chemistry Modification and First Principles Study
... band structures and the pDOS of the ZSiNRs with the two-edge-chemistry modified by the various functional groups: H, F, OH, and ...the electronic band structures of ZSiNRs oxidized by the F and OH ... See full document
9
First principles study on transition metal doped anatase TiO2
... cult to make direct comparisons and draw conclusions due to the various experimental conditions and different methods for sample preparation and photoreactivity test- ing. At the same time, because of the lack of the ... See full document
8
The Structures and Properties of Y Substituted Mg2Ni Alloys and Their Hydrides: A First Principles Study
... −64.667 and −62.554 kJ/mol, respectively. It is implied that the substitution of Y alloying destabi- lizes the stability of the hydrides. Moreover, the dissociated energies of H atoms are decreased significantly, ... See full document
8
First Principles Investigation of FeCo Alloy: Electronic and Optical Properties Study
... state electronic structures and optical properties of FeCo alloy have been reported using plane wave ultrasoft pseudopotential based on spin polarized density functional theory through first ... See full document
5
Electronic Properties of Epitaxial Graphene: A First Principles Study.
... graphene first prepared via micromechanical exfoliation by Geim et al in 2004 37 , various fabrication methods have been ...and C faces of 6H-SiC has been extensively studied. The first carbon layer ... See full document
123
Electronic Structures of Ag and Au Adsorbed on TiO2(110) Surfaces by First Principles Calculations
... to study the effects of the interface stoichiometry and the adsorbed metal species, we have dealt with the three kinds of surface stoichiometry; the stoichio- metric, Ti-rich, and O-rich surfaces for each metallic ... See full document
5
First Principles Study of Structural and Electronic Properties of OxS1 xZn Ternary Alloy
... obtained the direct band-gap at Γ point. Figure 3 pre- sents the variation of the direct and indirect band gap energies as functions of the composition x for the ternary alloys. We note direct (Γ-Γ) and indirect (Γ-X) ... See full document
7
Electronic and Bonding Properties of Half-metallic PtMnSb and NiMnSb : First Principles Study
... was first studied experimentally by van Engen et ...The electronic band structures of PtMnSb were calculated using the self- consistent Augmented Spherical Wave (ASW) method 6,15 ...inferred ... See full document
8
Structural, Electronic and Optical Properties of the Al2O3 Doped SiO2: First Principles Calculations
... recent study based on ab initio and classical molecular dynamics (MD) simulations has found that the statistical average structural features of the small glass samples of silica capture the characteristics of the ... See full document
6
First Principles Study of Electronic Structure and Optical Properties of Silicon/Carbon Nanotube
... the structures and electronic properties of pure (5, 5) and (5, 0) SiNTs with the first principles of density functional method, and found that the conductivity of SiNTs was connected with the ... See full document
13
Effect on Defect in N or F Doped Ferromagnetic Zn1 xCuxO: First Principles Study
... attention. First-principles calculations based on density functional theory have showed that Cu dopants in ZnO favor a spin polarization and a FM ground state ...by first-principles ... See full document
7
A First-Principles Study of the Interaction of Aspirin with Nitrogen-Doped TiO2 Anatase Nanoparticles
... band structures for pristine and N-doped TiO 2 ...band structures are represented as ...Band structures for the considered N-doped TiO 2 contained an impurity state as the 2p states of ... See full document
10
First Principles Investigation of Energetics and Electronic Structures of Ni and Sc Co Doped MgH2
... significantly lower than that of Ni doping. The electronic structure analysis illustrates that the hy- bridization of dopants with Mg and H atom together weakens the Mg-H interaction. And the Mg-H bonds are more ... See full document
9
First principles study of structural and electronic properties of CdO
... The stable crystalline state of CdO at room temperature is cubic NaCl structure, with space group being Fm-3m ， cell parameter a=4.674Å. In addition, CdO also shows three types of meta-stable states namely sphalerite, ... See full document
5
ELECTRONIC AND MAGNETIC PROPERTIES OF BERKELIUM MONONITRIDE BKN: A FIRST- PRINCIPLES STUDY
... band structures along the high symmetry directions R→Λ→Γ→Δ→X→Z→M→Σ→Γ in the Brillouin zone for spin up and spin down channel are shown in ...band structures indicates the metallic ... See full document
5
First principles study of half metallicity in semi hydrogenated BC3, BC5, BC7, and B doped graphone sheets
... First principles calculations are performed by the VASP code ...the structures are fully relaxed with a mesh of 5 × 5 × 1, and the mesh of k space is increased to 7 × 7 × 1, in the static ...magnetic ... See full document
6
First Principles Based Multiparadigm Modeling of Electronic Structures and Dynamics
... the C–H surface bonds). A 2×1 dimerized and H-capped diamond surface model slab was prepared and equilibrated to a temperature of 373 K, and subsequently combined with an atomic H gas equilibrated to 15,000 ... See full document
130
Atomic and Electronic Structures of Hydrated Polymolybdates by First Principles Calculations
... electrolytic baths for Ni-Mo alloy electroplating, which is an alternative to hard chromium coatings, the molybdate species therein bare not only scientific interest but also application potential. In the present ... See full document
5
The Performance of Li-doped LiCoO2 for Li-ion Battery: A First-Principles Study
... . The Monkhorst-Pack [19] scheme with 3×3×1 k-points mesh is used for the integration in the irreducible Brillouin zone. The cut-off energy for the plane waves is chosen to be 600 eV. Spin polarization has been taken ... See full document
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