scholarly journals DFT analysis of crystal polarity on graphene surface

2021 ◽  
Vol 2015 (1) ◽  
pp. 012105
Author(s):  
Alexander Pavlov ◽  
Alexey Mozharov ◽  
Yury Berdnikov ◽  
Camille Barbier ◽  
Jean-Christophe Harmand ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Optoelectronic Device ◽  
Device Design ◽  
Theory Analysis ◽  
Functional Theory ◽  
Graphene Surface ◽  
Gan Nanowires ◽  
The Density Functional Theory

Abstract We report an ab-initio study of the preferred polarity for wurtzite GaN nanostructures on virtual graphene substrates. By means of the density functional theory analysis we show that N-polar nanostructures on graphene are energetically favorable in comparison to Ga-polar. These finding are in agreement with experimentally observed N-polarity of wurtzite GaN nanowires grown on graphene substrate. We believe that the revealed polarity preference is of importance for piezoelectric and optoelectronic device design.

Structural, elastic and vibrational properties of nanocrystalline lutetium gallium garnet under high pressure

2015 ◽  
Vol 17 (14) ◽  
pp. 9454-9464 ◽  
Author(s):  
V. Monteseguro ◽  
P. Rodríguez-Hernández ◽  
H. M. Ortiz ◽  
V. Venkatramu ◽  
F. J. Manjón ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Ab Initio ◽  
Density Functional ◽  
Vibrational Properties ◽  
Functional Theory ◽  
The Density Functional Theory

An ab initio study of the structural, elastic and vibrational properties of the lutetium gallium garnet (Lu3Ga5O12) under pressure has been performed in the framework of the density functional theory, up to 95 GPa.

Mechanisms of Diffusion and Dissociation of E-Centers in Silicon

2005 ◽  
Vol 237-240 ◽  
pp. 1129-1134
Author(s):  
Mariya G. Ganchenkova ◽  
V.A. Borodin ◽  
Risto M. Nieminen
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Kinetic Monte Carlo ◽  
Binding Energies ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Charge States

In this paper we discuss possible mechanisms of PV annealing in Si. Our approach includes a combination of density functional theory and lattice kinetic Monte-Carlo (LKMC) simulations. The density functional theory is used to find the binding energies and jump barriers for P-V pair at different separations (from one to three interatomic bonds between complex constituents) and in different charge states. The mobility of the complex is simulated by LKMC with event probabilities calculated based on the energies from ab-initio calculations. .

scholarly journals Substantial Variations in the Optical Absorption and Reflectivity of Graphene When the Concentrations of Vacancies and Doping with Fluorine, Nitrogen, and Oxygen Change

2021 ◽  
Vol 22 (13) ◽  
pp. 6832
Author(s):  
Ali Fransuani Jiménez-González ◽  
Juan Manuel Ramírez-de-Arellano ◽  
Luis Fernando Magaña
Keyword(s):  
Density Functional Theory ◽  
Optical Absorption ◽  
Band Structure ◽  
Numerical Simulations ◽  
Ab Initio ◽  
Density Functional ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Density Values

We performed ab initio numerical simulations with the density functional theory to investigate the variations in the band structure, optical absorption, and the reflectivity of vacancy-graphene doped with nitrogen, oxygen, and fluorine for different densities. We considered the density values 0.78%, 1.02%, 1.39%, 2.00%, 3.12%, 5.55%, and 12.5% for the vacancies and doping. In the infrared and visible ranges for all cases, vacancies included, there is a substantial increment in the absorption and reflectivity concerning graphene. The most significant changes are for fluorine and oxygen at a concentration of 12.5%.

Does Osmium Carbide Exist? Ab initio Investigation

2006 ◽  
Vol 987 ◽  
Author(s):  
M. Zemzemi ◽  
M. Hebbache ◽  
D. Zivkovic ◽  
L Stuparevic
Keyword(s):  
Mechanical Properties ◽  
Density Functional Theory ◽  
Transition Metals ◽  
Ab Initio ◽  
Density Functional ◽  
Ambient Pressure ◽  
Hexagonal Structure ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Good Agreement

AbstractTransition metals of the platinum group (Os, Ir, Pt, Ru, Re, Rh) do not form carbides and nitrides at ambient pressure. Osmium carbide seems to have been synthesized at zero pressure by Kempter and Nadler forty six years ago. According to the authors, OsC crystallizes in WC-type structure and has a hardness equal to 2000 kg mm-2. Up to date, no other experimental confirmation is available. We studied the electronic and mechanical properties of this hypothetical carbide using an approach based on the density-functional theory. We found that the work of the above mentioned authors is sound. The calculated lattice parameters are in good agreement with that given by those authors and a rough estimate also showed that the hardness given by them is reasonable. However, we found that the hexagonal structure of osmium carbide is electronically and mechanically unstable.

scholarly journals Size engineering optoelectronic features of C, Si and CSi hybrid diamond-shaped quantum dots

RSC Advances ◽  
2019 ◽  
Vol 9 (49) ◽  
pp. 28609-28617 ◽  
Author(s):  
H. Ouarrad ◽  
F.-Z. Ramadan ◽  
L. B. Drissi
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Ab Initio ◽  
Density Functional ◽  
Optoelectronic Properties ◽  
Many Body ◽  
Functional Theory ◽  
The Density Functional Theory

Based on the density functional theory and many-body ab initio calculations, we investigate the optoelectronic properties of diamond-shaped quantum dots based graphene, silicene and graphene–silicene hybrid.

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