[PDF] Top 20 Ab Initio Study of Structural and Electronic Properties of Barium Chalcogenide Alloys
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Ab Initio Study of Structural and Electronic Properties of Barium Chalcogenide Alloys
... The calculations here were carried out using ab initio full- potential linear muffin-tin orbital (FP-LMTO) method [10, 11] as implemented in the Lmtart code [12]. The exchange and correlation potential was ... See full document
7
Ab Initio Study of Structural and Electronic Properties of GaP and Ga 0.875 Fe 0.125 P using First Principle Calculations
... important properties and have important place in semiconductor ...the study of these materials and ternary alloys of such materials ...interesting properties that may contribute in the ... See full document
5
Ab Initio Study of Structural and Electronic Properties of (ZnO)n “Magical” Nanoclusters n = (34, 60)
... the electronic subsystem, the generalized gradient approxi- mation (GGA) in a parameterization of Perdew, Burke, and Ernzerhof was used ...well. Electronic functions of electrons were divided in the basis ... See full document
6
Electronic and structural study of hexagonal TiC nanowires: ab initio study
... unique properties other than their bulk ...the electronic density of state shows that the hybridization states are different from their bulk when the material is analysed in nanostructure ...comparative ... See full document
8
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 Computations of Electronic, Transport, and Structural Properties of zinc blende Beryllium Selenide (zb BeSe)
... In this work, the computational method used has been described in detail in previous publications by our group [22]-[29]. We performed self-consistent cal- culations using the Ceperley and Alder local density ... See full document
15
Structural and electronic properties of chloromethylfuran oligomers: Semiempirical and DFT study
... Preliminary study using AM1 and ab initio (HF) 6-31G* with medium basis set was carried out on di- , tri- and tetramer CMFs in order to investigate the stability of configuration of the polymer ... See full document
6
Physical Properties of the ZnxCd1 x Se Alloys: Ab Initio Method
... Although the effective mass approximation is used ex- tensively throughout the literature, the actual electron and hole effective masses for the alloys in the whole range of x, are unknown. The transport and ... See full document
11
Investigation of Electronic Structure, Mechanical, Magnetic Properties and Thermal Properties of Co2CrSi1 xAlx Quaternary Heusler Alloys: An Ab initio Study
... its components are not the magnetic materials in them same .The history of a class of new materials can be traced back to the year 1903[1, 2]. Animportant classes of materials which are at present under intense ... See full document
11
Understanding the thermal properties of amorphous solids using machine learning based interatomic potentials
... principle, ab initio simulations (typically based on Density Functional Theory, DFT [33]) would be the tool of the trade to compute properties such as the electronic contribution to the ... See full document
27
Ab-initio density function theory electronic structure properties of core and surface CdTe nanocrystals
... the study of the surface passivation and chemical activity of II–VI ...its alloys (especially HgCdTe and ZnCdTe) have been the subject of various studies using different techniques, including Auger electron ... See full document
11
STUDY OF CHALCOGENIDE MATERIAL AND THEIR USE IN OPTICAL STORAGE DEVICES
... present study work Ag has been chosen as an additive element in Se-Te ...electrical properties of host alloy. A typical chalcogenide has a relatively sharp optical absorption edge, single electrical ... See full document
7
Ab Initio Study of Defects in CdMnTe: Electronic Structure and Related Properties
... 8]. Unlike these works we carried out first principle calculations based on density functional theory (DFT) by using Atomistix ToolKit (ATK) programme for study of defects on structural and magnetic ... See full document
9
Ab Initio Calculations Study of Structural and Electronic Properties of Ternary Alloy AlxIn1–xAs
... been performed using the full-potential linear muffin-tin orbital (FP-LMTO) [1] method within density functional the- ory (DFT) [2,3]. We used the local density approximation (LDA) [4] within the generalized gradient ... See full document
10
A Study by Ab Initio Calculation of Structural and Electronic Properties of Semiconductor Nanostructures Based on ZnSe
... the ab-in- itio method of structural and electronic properties for the ZnX compounds ...the electronic structure of ...the structural and electronic properties of ... See full document
13
Ab Initio Calculations on Structural, Electronic and Optical Properties of ZnO in Wurtzite Phase
... on 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 surface properties of Ag Sn alloys: implications for lead free soldering
... thorough ab initio investigation of the Ag–Sn ...of alloys to undergo ...our study a metastable AgSn 2 compound (taken from the AFLOW library 10 ... See full document
13
Ab Initio Computations of Electronic, Transport, and Related Properties of Chromium Disilicide (CrSi2)
... in nature, others have predicted semiconductor properties for this material. Dasgupta et al. [4] obtained an indirect band gap of 0.35 eV, using the aug- mented spherical wave (ASW) method [33] [34] and the ... See full document
16
Fermi-level effects on the electronic structure and magnetic couplings in (Ga,Mn)N
... short range AFM coupling is analogous to superexchange in intrinsic insulating 共II,Mn兲VI crystal. In the presence of free holes there is a second term of the Rudderman-Kittel- Kasuya-Yosida 共RKKY兲-type 共involving ... See full document
5
Ab Initio Calculations for the Effect of Pressure on the Structural Properties of Si Nanoclusters
... [28] C. A. Perottoni, A. S. Pereira and J. A. H. da Jornada, “Periodic Hartree-Fock Linear Combination of Crystal- line Orbitals Calculation of the Structure, Equation of State and Elastic Properties of Titanium ... See full document
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