[PDF] Top 20 Ab Initio Calculations for the Effect of Pressure on the Structural Properties of Si Nanoclusters
Has 10000 "Ab Initio Calculations for the Effect of Pressure on the Structural Properties of Si Nanoclusters" found on our website. Below are the top 20 most common "Ab Initio Calculations for the Effect of Pressure on the Structural Properties of Si Nanoclusters".
Ab Initio Calculations for the Effect of Pressure on the Structural Properties of Si Nanoclusters
... Lattice constant, bulk modulus, Young modulus, valence band width, conduction band width, energy gap, vibrational energy, and plasmon energy have been calculated under compression and tensile stresses in the range (0 ± ... See full document
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Ab Initio Calculations for Properties of Laves Phase V2m (M = Zr, Hf, Ta) Compounds
... density by reducing volume. The reduction of volume by applying high pressures leads to an overall decrease of interatomic and intermolecular distances that allows ex- ploring in detail atomic and molecular interactions, ... See full document
5
Ab Initio Study of Structural and Electronic Properties of Barium Chalcogenide Alloys
... The calculated Bulk modules, B as given in Table 2, agree with other experimental and theoretical calculations. It is observed that LDA gives bulk modulus closer to experi- ment while GGA approximation ... See full document
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Calculations of electronic band structure, density of states and elastic properties of ZnTe at high pressure : An ab initio study
... high pressure RS phase which is found to be reduced as a function of ...high pressure rock salt (B1) phase of ZnTe , the hybridization interaction of the d electrons with anion p electrons leads to a ... See full document
7
Ab Initio Quantum Mechanical Studies in Electronic and Structural Properties of Carbon Nanotubes and Silicon Nanowires
... Next, we selected Ti and Pd, the best two candidates as contact materials, for calculations using more realistic metal–nanotube–metal assemblies. We placed the metallic SWNT (7,7), with diameter of 9.6 Å, between ... See full document
168
Non Linear Optical Properties of Substituted Hexatriene: AM1 and ab Initio Quantum Chemical Calculations
... NLO properties of new organic polymers constitutes an important step towards the advance of photonic ...semi-empirical calculations, relations between structure and po- larizabilities in donor-acceptor ... See full document
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Ab Initio and Experimental Techniques for Studying Non Stoichiometry and Oxygen Transport in Mixed Conducting Oxides
... transport properties, to enable a systematic study of the effect of dopants on the behavior of ...2, ab initio calculations are integrated with lattice Monte Carlo simulations to ... See full document
143
Ab Initio Study of Structural and Electronic Properties of GaP and Ga 0.875 Fe 0.125 P using First Principle Calculations
... basic properties of GaP have been significantly ...fundamental properties of pure GaP are already well calculated, but we have explored spin polarized band structure along with TDOS and partial DOS of Ga ... See full document
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Ab Initio Calculations Study of Structural and Electronic Properties of Ternary Alloy AlxIn1–xAs
... the ab initio method and the simulated results, determinations of the lattice parameters of binary compounds AlAs and InAs have been done by minimization of the total energy, than a best fitting by using ... See full document
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Ab Initio Calculations on Structural, Electronic and Optical Properties of ZnO in Wurtzite Phase
... principle calculations are performed on structural, electronic and optical properties of wurtzite ...correlation effect is treated using modified Becke-Johnson Local Density Approximation ... See full document
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New potentials for multiscale simulations of liquid metals
... and properties of both crystalline and liquid ...taking structural data from ab initio calculations as reference, we built a set of EAM potentials that di ff er by the only parameter λ ... See full document
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Effect of the addition of mixture of plant components on the mechanical properties of wheat bread
... the cholesterol level, especially the LDL. The second men- tioned addition, quinoa, is rich in protein, minerals, fiber and vitamins. Quinoa is a good source of folic acid and vitamin E, both of which have strong ... See full document
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The Effect of Pressure Fluctuations on the Cutting Ability of Pure Water Jet
... water pressure is increased up to the operating pressure through a pump system ...usual pressure at present is 380- 400 MPa, but the world trend is to increase the pressure: there are already ... See full document
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A Comparative Study of Electronic Properties of Bulk MoS2 and Its Monolayer Using DFT Technique: Application of Mechanical Strain on MoS2 Monolayer
... functional in DFT framework and observed a transition from indirect to direct band gap. However if this band gap can be tuned such that a semiconductor with a lower band gap or a semiconductor to metal transition can be ... See full document
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The effect of chlorination of nucleotide bases on the conformational properties of thymidine monophosphate
... physical properties of DNa mono- mers resultant from chemical ...elastic properties of conformers of investigated molecules and non-covalent interactions present in them was ... See full document
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Studying the Effect of Nicl2 Addition on the Optical Properties of Synthesized Chitosan
... received increased attention as one of the promising renewable polymeric materials for their extensive applications in the pharmaceutical and biomedical industries for enzyme immobilization and purification, in chemical ... See full document
6
The Effect of recycled polymethylmethacrylate...
... mechanical properties of beeswax and measured these properties as a function of ...mechanical properties determined in this study include the density and uniaxial compressive strength for beeswax and ... See full document
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1 Studies of Halogen Bonding Induced by
... potential values of SF 5 -substituted iodobenzenes, ab initio molecular orbital calculations of.. 161[r] ... See full document
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Ab Initio Electronic Structure Calculations For High-K Dielectrics
... 1.1 Scaling of Gate Oxide and Alternative High Dielectric Constant Gate Materials Metal-Oxide-Semiconductor-Field-Effect-Transistor (MOSFET) has been the most important device for Ultra-Large-Scale-Integration ... See full document
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Effect of the Intensity of the Acid Rain on the Geotechnical Properties of Soils of Diferent Plasticity
... engineering properties. Therefore it is imperative to examine the properties of soils eroded due to acid rain in order to augment understanding of its influence on geotechnical engineering particularly when ... See full document
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