scholarly journals Stone–Wales Defect and Vacancy-Assisted Enhanced Atomic Orbital Interactions Between Graphene and Ambient Gases: A First-Principles Insight

ACS Omega ◽  
2020 ◽  
Vol 5 (48) ◽  
pp. 31281-31288
Author(s):  
Jeevesh Kumar ◽  
Ansh ◽  
Mayank Shrivastava
Keyword(s):  
First Principles ◽  
Atomic Orbital ◽  
Orbital Interactions ◽  
Wales Defect ◽  
Ambient Gases

ELECTRONIC AND OPTICAL PROPERTIES OF NITROGEN DOPED SiC NANOCRYSTALS: FIRST PRINCIPLES STUDY

2013 ◽  
Vol 27 (13) ◽  
pp. 1350053 ◽  
Author(s):  
MASOUD BEZI JAVAN
Keyword(s):  
Refractive Index ◽  
Optical Properties ◽  
Nitrogen Atom ◽  
First Principles ◽  
Density Functional ◽  
High Probability ◽  
Atomic Orbital ◽  
Density Functional Calculation ◽  
Hydrogen Atoms ◽  
Nitrogen Doped

A typical nitrogen doped spherical SiC nanocrystal with a diameter of 1.2 nm ( Si 43 C 44 H 76) using linear combination atomic orbital (LCAO) in combination with pseudopotential density functional calculation have been studied. Our selected SiC nanocrystal has been modeled taking all the cubic bulk SiC atoms contained within a sphere of a given radius and terminating the surface dangling bonds with hydrogen atoms. We have examined nine possible situations in which nitrogen has a high probability for replacement in the lattice or placed between atoms in the nanocrystal. We have found that the silicone can substitute with a nitrogen atom in each layer as the constructed nanocrystals remain thermodynamically stable. Also the nitrogen atom can be placed between the free atomic spaces as the more thermodynamically stable position of the nitrogen is between the topmost layers. Also the optical absorption and refractive index energy dispersions of the pure and various stable doped SiC nanocrystals were studied.

The effect of electronic orbital interactions on p-type doping tendency in ZnO series: First-principles calculations

2007 ◽  
Vol 16 (12) ◽  
pp. 3815-3819 ◽  
Author(s):  
Zhang Fang-Ying ◽  
You Jian-Qiang ◽  
Zeng Zhi ◽  
Zhong Guo-Hua
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Orbital Interactions ◽  
P Type

scholarly journals First-principles calculations of LiNbO3 optical properties: From far-infrared to ultraviolet

2018 ◽  
Vol 32 (05) ◽  
pp. 1850063 ◽  
Author(s):  
Vladimir Saleev ◽  
Alexandra Shipilova
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Density Functional ◽  
Atomic Orbital ◽  
Hybrid Approach ◽  
Far Infrared ◽  
Basis Sets ◽  
Dielectric Tensor ◽  
First Principles Calculations ◽  
Wide Range

We perform first-principles calculations of optical properties for ferroelectric phase of LiNbO3 crystal using density functional theory (DFT) for wide range of wavelengths, from far-infrared (IR) to ultraviolet. We study frequency dependence of complex dielectric tensor and related quantities, such as refractive and reflection indices, absorption coefficients, etc. Our calculation incorporates advantages of numerical approaches based on atomic-orbital all-electron Gaussian-type basis sets, as it is realized in CRYSTAL14 program. We compared predictions obtained in general-gradient approach with PBESOL exchange-correlation functional and in hybrid approach with PBESOL0 functional, and we have found that hybrid PBESOL0 functional is more applicable to describe the wide set of the experimental data.

The intriguing question of anionic redox in high-energy density cathodes for Li-ion batteries

2016 ◽  
Vol 9 (3) ◽  
pp. 984-991 ◽  
Author(s):  
M. Saubanère ◽  
E. McCalla ◽  
J.-M. Tarascon ◽  
M.-L. Doublet
Keyword(s):  
Energy Density ◽  
Dft Calculations ◽  
First Principles ◽  
High Energy ◽  
High Energy Density ◽  
Atomic Charges ◽  
Li Ion Batteries ◽  
Redox Mechanism ◽  
Orbital Interactions ◽  
Li Ion

This paper aims to identify robust descriptors to rationalize the anionic redox mechanism in layered Li-rich TM-oxides using conceptual tools, such as atomic charges, orbital interactions and crystal orbital overlap populations (COOP), based on first-principles DFT calculations.

Kinetic and Potential Energy Partitioning for Antibonding Molecular Orbitals

1970 ◽  
Vol 25 (4) ◽  
pp. 542-547
Author(s):  
Hans-Herbert Schmidtke
Keyword(s):  
Potential Energy ◽  
Atomic Orbital ◽  
Test Cases ◽  
Expectation Values ◽  
Linear Combinations ◽  
Orbital Interactions ◽  
Scaling Procedure ◽  
Internuclear Distances ◽  
Lcao Mo Theory ◽  
Lcao Mo

Abstract Expectation values of kinetic and potential energy are calculated for some lower antibonding orbital states of simple diatomic molecules using H2+ and HeH2+ as test cases. Common LCAO-MO theory and a scaling procedure are applied which allow an analysis of atomic orbital interactions in terms of RUEDENBERG'S1 promotion and interference effect at various internuclear distances. Contributions to the total energy at different regions of interatomic separations are discussed in detail. A characteristic increase of the kinetic energy is observed for antibonding linear combinations at distances where chemical bonding occurs.

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