[PDF] Top 20 Ab Initio Study of Defects in CdMnTe: Electronic Structure and Related Properties
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Ab Initio Study of Defects in CdMnTe: Electronic Structure and Related Properties
... Band structure, density of states, total energy and magnetic moment are calculated for ideal and defective supercell CdTe and CdMnTe by ab initio ...crystal structure and atom ... See full document
9
A Study by Ab Initio Calculation of Structural and Electronic Properties of Semiconductor Nanostructures Based on ZnSe
... simulation ab-initio that appeals to the Density Functional Theory (DFT) relying on the Full-Potential Lin- earized Augmented Plane Waves (FP-LAPW) method that requires a calculation process using ... See full document
13
Ab-initio density function theory electronic structure properties of core and surface CdTe nanocrystals
... the study of II–VI ...based electronic circuits have ...for electronic and electro-luminescent application and in the fabrication of polycrystalline thin film solar ... See full document
11
Investigation of Electronic Structure, Mechanical, Magnetic Properties and Thermal Properties of Co2CrSi1 xAlx Quaternary Heusler Alloys: An Ab initio Study
... The Young’s modulus E and Poisson’s ratio m are important in technological and engineering application [25]. Young’s modulus is defined as the ratio of stress and strain when Hooke’s law holds. The Young’s modulus of a ... See full document
11
Ab Initio Calculations Study of Structural and Electronic Properties of Ternary Alloy AlxIn1–xAs
... They have the widest range of energy gaps apart from III-nitrides and under normal conditions; these materials crystallize in the zinc blende structure [21]. Aluminum arsenide (AlAs) is indirect band gap ... See full document
10
Electronic and structural study of hexagonal TiC nanowires: ab initio study
... dftb study shows that one- dimensional TiC nanotubes are semiconducting and electronic properties are diameter ...Nano-sized structure, the quantum mechanical effect come to play to show ... See full document
8
Band Engineering in Thermoelectric Materials Using Optical, Electronic, and Ab Initio Computed Properties
... nanotechnology related research has ushered in a new era for thermoelectric materials as well [11]; nanoscale features had been theorized to provide revolutionary advances beyond conventional bulk solids by either ... See full document
234
Calculations of electronic band structure, density of states and elastic properties of ZnTe at high pressure : An ab initio study
... The electronic band structure of RS (B1) phase of ZnTe by TB-LMTO method has also not been reported to the best of knowledge by other ...band structure of RS ZnSe ... See full document
7
Orbital-free ab initio molecular dynamics study of the static structure and dynamic properties of the free liquid surface of Sn
... the study of a wide variety of condensed matter systems, and during the last three decades there has been an increasing amount of systems studied by using ab initio molecular dynamics (AIMD) methods ... See full document
8
Ab Initio Study of Structural and Electronic Properties of (ZnO)n “Magical” Nanoclusters n = (34, 60)
... and electronic properties of nanoclusters (ZnO) n ( n = 34, 60) in different geometric configurations were ...of structure geometry was performed, and the basic properties of the band ... See full document
6
Ab Initio Study on the Electronic Band Structure, Density of States, Structural Phase Transition and Superconductivity of Zirconium
... in Table.2 . In this investigation, the total energies as a function of reduced volume (V/Vo) are determined for hcp, and the bcc phases of Zirconium are shown in Fig 5. The predicted ground state properties are ... See full document
7
Ab Initio Calculations on Structural, Electronic and Optical Properties of ZnO in Wurtzite Phase
... structural, electronic and optical properties of wurtzite ...to study the structural, electronic and optical properties of ZnO in wurtzite ... See full document
18
Ab Initio Study of Structural and Electronic Properties of Barium Chalcogenide Alloys
... band structure derived from it can- not be used directly for comparison with the GW method, which is known to give energy band gaps in excellent agree- ment with ... See full document
7
Ab Initio Computations of Electronic, Transport, and Related Properties of Chromium Disilicide (CrSi2)
... The total density (DOS) and partial densities (pDOS) of states, shown in Figure 4 and Figure 5, respectively, provide further insight on the electronic structure. We employed the linear tetrahedron method ... See full document
16
A Comparative Study of Electronic Properties of Bulk MoS2 and Its Monolayer Using DFT Technique: Application of Mechanical Strain on MoS2 Monolayer
... thermoelectric properties [14]. Eellis et al. carried out a study using HSE screened hy- brid functional and offered improvement over semi local density functional ...transition. Electronic ... See full document
9
The Optical Properties of AgAlSe2Thin Films Doped In
... From Figure (4) it is observed that the absorption coefficient (α) values, which were calculated using equation (2). The absorption coefficient α exhibits high value reached above 10 4 cm -1 , which means that there is a ... See full document
8
1,4 DHP lipid parameters and rod like micellae
... trostatic interactions. Synthetic cationic lipids [3] be- come increasingly popular as gene transfection agents due to their minimal toxicity, absence of immunological problems, possible large scale production. A large ... See full document
9
An ab initio study on the ground and low lying doublet electronic states of SbO2
... and/or electronic兲 on the de- tected ...and/or ab initio calculations carried out on antimony oxide clusters would be invaluable in assisting the interpre- tation of, and the extraction of the ... See full document
12
Electronic structure of the alpha and delta phases of Bi2O3: A combined ab initio and x ray spectroscopy study
... For the 具100典 and 具110典 oxygen vacancy configurations relaxation of the lattice resulted in volume contractions of 3.5% and 1.0%, respectively, from the starting structure and a tetragonal distortion of the a ... See full document
13
Ab Initio Quantum Mechanical Studies in Electronic and Structural Properties of Carbon Nanotubes and Silicon Nanowires
... ABAB stacking (hexagonal close-packed (hcp)) for Ti, just as expected for the bulk structures. For Ti fcc packing was found to be less stable than hcp structure by 1.2 kcal / mol per unit cell. Figures 1a and 1b ... See full document
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