scholarly journals A theoretical study of blue phosphorene nanoribbons based on first-principles calculations

2014 ◽  
Vol 116 (7) ◽  
pp. 073704 ◽  
Author(s):  
Jiafeng Xie ◽  
M. S. Si ◽  
D. Z. Yang ◽  
Z. Y. Zhang ◽  
D. S. Xue
Keyword(s):  
First Principles ◽  
Theoretical Study ◽  
First Principles Calculations ◽  
Blue Phosphorene

FIRST PRINCIPLES DENSITY FUNCTIONAL INVESTIGATION OF SUPPORTED TUNGSTEN CLUSTER (Wn; n = 1 TO 6) ON ANCHORED GRAPHITE (0001) SURFACE

2013 ◽  
Vol 02 (03n04) ◽  
pp. 1350015
Author(s):  
SONALI BARMAN ◽  
G. P. DAS ◽  
Y. KAWAZOE
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Metal Clusters ◽  
Theoretical Study ◽  
First Principles Calculations ◽  
Novel Technique ◽  
Defect Site ◽  
Positive Ions ◽  
Spin Polarized ◽  
Functional Investigation

Size-selected Wn clusters can be deposited firmly on a graphite (0001) surface using a novel technique, where the positive ions (of the same metal atom species) embedded on the graphite surface by ion implantation, act as anchors. The size selected metal clusters can then soft land on this anchored surface m [Hayakawa et al., 2009]. We have carried out a systematic theoretical study of the adsorption of Wn (n = 1-6) clusters on anchored graphite (0001) surface, using state-of-art spin-polarized density functional approach. In our first-principles calculations, the graphite (0001) surface has been suitably modeled as a slab separated by large vacuum layers. Wn clusters bond on clean graphite (0001) surface with a rather weak Van-der-Waals interaction. However, on the anchored graphite (0001) surface, the Wn clusters get absorbed at the defect site with a much larger adsorption energy. We report here the results of our first-principles investigation of this supported Wn cluster system, along with their reactivity trend as a function of the cluster size (n).

scholarly journals First-Principles Calculations of High-Pressure Physical Properties of Ti0.5Ta0.5 Alloy

Symmetry ◽  
2020 ◽  
Vol 12 (5) ◽  
pp. 796
Author(s):  
Fang Yu ◽  
Yu Liu
Keyword(s):  
High Pressure ◽  
Physical Properties ◽  
First Principles ◽  
Theoretical Study ◽  
Applied Pressure ◽  
Lattice Parameter ◽  
Physical Parameters ◽  
First Principles Calculations ◽  
Analysis Method ◽  
Metallic Bond

In this paper, an in-depth theoretical study on some physical properties of Ti0.5Ta0.5 alloy with systematic symmetry under high pressure is conducted via first-principles calculations, and relevant physical parameters are calculated. The results demonstrate that the calculated parameters, including lattice parameter, elastic constants, and elastic moduli, fit well with available theoretical and experimental data when the Ti0.5Ta0.5 alloy is under T = 0 and P = 0 , indicating that the theoretical analysis method can effectively predict the physical properties of the Ti0.5Ta0.5 alloy. The microstructure and macroscopic physical properties of the alloy cannot be destroyed as the applied pressure ranges from 0 to 50GPa, but the phase transition of crystal structure may occur in the Ti0.5Ta0.5 alloy if the applied pressure continues to increase according to the TDOS curves and charge density diagram. The value of Young’s and shear modulus is maximized at P = 25   GPa . The anisotropy factors A ( 100 ) [ 001 ] and A ( 110 ) [ 001 ] are equal to 1, suggesting the Ti0.5Ta0.5 alloy is an isotropic material at 28 GPa, and the metallic bond is strengthened under high pressure. The present results provide helpful insights into the physical properties of Ti0.5Ta0.5 alloy.

Band alignment and charge transfer predictions of ZnO/ZnX (X = S, Se or Te) interfaces applied to solar cells: a PBE+U theoretical study

2018 ◽  
Vol 20 (7) ◽  
pp. 4953-4961 ◽  
Author(s):  
Efracio Mamani Flores ◽  
Rogério Almeida Gouvea ◽  
Maurício Jeomar Piotrowski ◽  
Mário Lucio Moreira
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
First Principles ◽  
Theoretical Study ◽  
Band Alignment ◽  
First Principles Calculations

We performed first-principles calculations within PBE and PBE+U approximations to study ZnO and ZnX bulk systems and ZnO/ZnX interfaces (X = S, Se or Te), to the better comprehension of charge transference through the interface.

scholarly journals A Computational and Experimental Investigation of the Phonon and Optical Properties of Au2P3

Materials ◽  
2019 ◽  
Vol 12 (4) ◽  
pp. 555 ◽  
Author(s):  
Michael Snure ◽  
Timothy Prusnick ◽  
Elisabeth Bianco ◽  
Stefan Badescu
Keyword(s):  
Band Structure ◽  
First Principles ◽  
Theoretical Study ◽  
Narrow Band ◽  
Low Frequency ◽  
Future Research ◽  
First Principles Calculations ◽  
Raman Analysis ◽  
Raman Modes ◽  
Insight Into

In a combined experimental and theoretical study of gold phosphide (Au2P3), we investigate its vibrational properties, band structure, and dielectric properties, providing new insight into the properties of this underexplored material. Using a simple synthesis route, Au2P3 thin films were produced, enabling the first reported Raman analysis of this material. Coupled with first-principles calculations of these Raman modes, this analysis reveals that low-frequency vibrations are due to Au or mixed Au to P, and at higher frequencies, they are due to P vibrations. Further band structure and dielectric calculations reveal Au2P3 to be a narrow band (0.16 eV) indirect semiconductor. This work helps to fill major gaps in our understanding of key properties in this material that will benefit future research in this field.

Theoretical study on novel orthorhombic ternary monocarbides M0.5Re0.5C (M=V, Nb, Ta) from first-principles calculations

2020 ◽  
Vol 46 (15) ◽  
pp. 24624-24634 ◽  
Author(s):  
Lei Chen ◽  
Junlian Xu ◽  
Meiguang Zhang ◽  
Gangtai Zhang ◽  
Yaru Zhao ◽  
...  
Keyword(s):  
First Principles ◽  
Theoretical Study ◽  
First Principles Calculations

Theoretical Study of Atoms Filled in Carbon Nanotubes

2016 ◽  
Vol 13 (10) ◽  
pp. 6974-6977
Author(s):  
Shuwen Cui ◽  
Weiwei Liu ◽  
Xiaosong Wang
Keyword(s):  
Carbon Nanotubes ◽  
First Principles ◽  
Density Functional ◽  
Theoretical Study ◽  
Local Density ◽  
First Principles Calculations ◽  
Functional Theory ◽  
One Dimensional ◽  
Local Density Functional Theory ◽  
Foreign Materials

The nano-sized quasi-one dimensional hollow cores of carbon nanotubes make it possible for them to be filled with and wetted by foreign materials. With C, S and Se atoms as example, we have studied the filling and wetting of these atoms into carbon nanotubes from local density functional theory in first principles calculations. The results suggest that the effect of nanotube length is negligible when it exceeds 3.6 Å, there is a relation between nanotube diameter and filling and wetting. Our studies would be important implications for the further use of carbon nanotubes.

Adsorption of sodium diclofenac on graphene: a combined experimental and theoretical study

2016 ◽  
Vol 18 (3) ◽  
pp. 1526-1536 ◽  
Author(s):  
I. M. Jauris ◽  
C. F. Matos ◽  
C. Saucier ◽  
E. C. Lima ◽  
A. J. G. Zarbin ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Theoretical Study ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Sodium Diclofenac

The interactions of sodium diclofenac drug (s-DCF) with different graphene species were investigated using both first principles calculations based on Density Functional Theory (DFT) and adsorption experiments.

A theoretical study on the intercalation and diffusion of AlF3 in graphite: its application in rechargeable batteries

2021 ◽  
Vol 23 (35) ◽  
pp. 19579-19589
Author(s):  
Sindy J. Rodríguez ◽  
Adriana E. Candia ◽  
Mario C. G. Passeggi ◽  
Eduardo A. Albanesi ◽  
Gustavo D. Ruano
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Theoretical Study ◽  
Rechargeable Batteries ◽  
Aluminum Fluoride ◽  
First Principles Calculations ◽  
Functional Theory ◽  
And Diffusion

Using first-principles calculations based on density functional theory (DFT), we study the aluminum fluoride (AlF3) intercalation in graphite as a new possibility to use this molecule in rechargeable batteries, and understand its role when used as a component of the solvent.

Sign in / Sign up

Export Citation Format

Share Document