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.

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 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

scholarly journals Mechanical properties and band structure of CdSe and CdTe nanostructures at high pressure - a first-principles study

2019 ◽  
Vol 13 (2) ◽  
pp. 124-131 ◽  
Author(s):  
Natarajan Kishore ◽  
Veerappan Nagarajan ◽  
Ramanathan Chandiramouli
Keyword(s):  
Mechanical Properties ◽  
High Pressure ◽  
Shear Modulus ◽  
Band Structure ◽  
First Principles ◽  
Pressure Range ◽  
Uniaxial Pressure ◽  
First Principles Calculations ◽  
Zinc Blende ◽  
Cauchy Pressure

First-principles calculations for CdSe and CdTe nanostructures were carried out to study their mechanical properties and band structure under the uniaxial pressure range of 0 to 50GPa. It was presumed that the CdSe and CdTe nanostructures exist in the zinc-blende phase under high pressure. The mechanical properties, such as elastic constants, bulk modulus, shear modulus and Young?s modulus, were explored. Furthermore, Cauchy pressure, Poisson?s ratio and Pugh?s criterion were studied under high pressure for both CdSe and CdTe nanostructures, and the results show that they exhibit ductile property. The band structure studies of CdSe and CdTe were also investigated. The findings show that the mechanical properties and the band structures of CdSe and CdTe can be tailored with high pressure.

Insight into adsorption mechanism of water on tricalcium silicate from first-principles calculations

2022 ◽  
Vol 152 ◽  
pp. 106684
Author(s):  
Yunjian Li ◽  
Haoqiang Ai ◽  
Kin Ho Lo ◽  
Youchao Kong ◽  
Hui Pan ◽  
...  
Keyword(s):  
First Principles ◽  
Adsorption Mechanism ◽  
Tricalcium Silicate ◽  
First Principles Calculations ◽  
Insight Into

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 structure engineering of monolayer MoS2 on h-BN: first-principles calculations

2014 ◽  
Vol 47 (7) ◽  
pp. 075301 ◽  
Author(s):  
Zongyu Huang ◽  
Chaoyu He ◽  
Xiang Qi ◽  
Hong Yang ◽  
Wenliang Liu ◽  
...  
Keyword(s):  
Band Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
Monolayer Mos2 ◽  
Structure Engineering
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