[PDF] Top 20 First Principles Study of Structural and Electronic Properties of OxS1 xZn Ternary Alloy
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First Principles Study of Structural and Electronic Properties of OxS1 xZn Ternary Alloy
... We perform self-consistent ab-initio calculations to study the structural and electronic properties of zinc blende ZnS, ZnO and their alloy. The full-potential muffin-tin orbitals ... See full document
7
First principles study of structural and electronic properties of CdO
... of electronic structure of CdO, especially, the band structures at conduction band bottom and valence band top conform to previous theoretical value and experimental value ... See full document
5
First principles Study of Structural and Electronic Properties of Agn and Aun (n=3 4) Clusters Adsorbed on ZnO ̅ Surface
... Zinc Oxide ZnO is a direct wide band gap (E=3.37 eV) semiconductor with a large excitation binding energy of 60 meV, which makes ZnO a relation versatile material applied in field effect transistors, solar cells, gas ... See full document
5
First Principles Study of the Structural and Electronic Properties of the ZnO/Cu2O Heterojunction
... the electronic properties at inter- faces and to growing the heterostructure along crystallographic directions that provide stability and increase effi- ... See full document
15
First-principles study of structural, electronic and optical properties of AlN, GaN, InN and BN compounds
... To study the structural properties of solids, LDA and GGA approximation works very well but not suitable for band gap calculations as these underestimate the band gap energy ...the electronic ... See full document
38
Investigation of Structural, Elastic, Electronic and Optical Properties of Ternary KLiTe: A First Principles Study
... to study and discuss carefully about the structural, elastic, electronic and optical properties of KLiTe crystal using first-principles methods based on DFT within the ... See full document
7
The electronic and optical properties of quaternary GaAs1 x yNx Biy alloy lattice matched to GaAs: a first principles study
... physical properties of GaAsNBi, such as structural, electronic, and optical properties (dielectric function, absorption coefficient, refractive index, energy loss function, and ... See full document
8
First principles study of structural, electronic and optical properties of half-heusler alloys LIMGN, NaMGN and KMGN
... of electronic states and physical ...their structural, electronic and optoelectronic properties are ...physical properties of LiMgN NaMgN and KMgN half-Heusler ... See full document
6
First Principles Investigation of FeCo Alloy: Electronic and Optical Properties Study
... The FeCo structure is based on body-centered cubic lattice that is described in the space group Im-3m (229). The geometry optimization is performed with zero applied pressure to investigate the structural ... See full document
5
First-Principles Calculations of Structural, Mechanical, and Electronic Properties of the B2-Phase NiTi Shape-Memory Alloy Under High Pressure
... excellent properties of shape memory effects (SMEs), superelasticity (SE), high-strength, corrosion resistance, and biocompatibility ...thermodynamic properties of NiTi alloys by density functional theory ... See full document
14
Structural, electronic and optical properties of defect chalcopyrite CdGa2S4 and HgGa2S4 compounds by first principles
... their structural and electronic properties [1,2]. The structural properties and the electronic properties using LDA and GGA are proposed, which offered a better results ... See full document
9
Theoretical Investigation of Structural, Electronic, and Mechanical Properties of Two Dimensional C, Si, Ge, Sn
... The pristine form of the 2D structures under study other than graphene is not experimentally manufactured suc- cessfully. It was predicted that the monolayer hexagonal structure of tin cannot be stable in ... See full document
13
The electronic and magnetic properties of functionalized silicene: a first principles study
... The chemical functionalization is generally an efficient way to tune the electronic and magnetic properties in 2D structures, such as graphene, BN, AlN, and CdS sheets [5-8]. Especially, on-plane chemical ... See full document
5
Investigation of structural and electronic properties of epitaxial graphene on 3C–SiC(100)/Si(100) substrates
... In order to establish the graphene thickness–electrical properties relation, SP measurements can be performed. The SP mode, also called the Kelvin mode, is an AFM technique offering a powerful tool for measuring ... See full document
11
Unusual structural and electronic properties of porous silicene and germanene: insights from first principles calculations
... Dirac-like electronic structures are still present in these buckled sheets ...particular electronic proper- ties? To address these issues, we perform a comprehensive first-principles ... See full document
11
Electronic and Bonding Properties of Half-metallic PtMnSb and NiMnSb : First Principles Study
... The first principles spin-polarized self-consistent calculations of the electronic structure and charge density (CD) were performed for PtMnSb and NiMnSb to study their bonding ... See full document
8
First Principles Study of Electronic Structure and Optical Properties of Silicon/Carbon Nanotube
... The electronic structure and optical properties are implemented through the first-principles method based on the density functional theory (DFT) with the generalized gradient approximation ... See full document
13
Structural, Electronic and Optical Properties of the Al2O3 Doped SiO2: First Principles Calculations
... each atom with an integer, ‘‘1’’—‘‘9’’ for Si, ‘‘10’’—‘‘15’’ for Al, and ‘‘16’’—‘‘42’’ for O atoms. The most probable oxygen coordination number for both Si and Al is four, which also agrees with previous studies. 13,14) ... See full document
6
ELECTRONIC AND MAGNETIC PROPERTIES OF BERKELIUM MONONITRIDE BKN: A FIRST- PRINCIPLES STUDY
... to study the structural, spin polarized electronic and magnetic properties of Berkelium Nitride ...polarized electronic calculation shows that studied compound is metallic in nature and ... See full document
5
First-Principles Exploration of the Structural Motifs of Chalcogenides and Their Relationship to Electronic and Photovoltaic Properties
... The first demonstrates that it is possible to alloy sulfur with an oxide perovskite, lead titanate (PTO), to create thermodynamically stable polar oxysulfides with band gaps in the visible ...provides ... See full document
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