Effects of Electron Withdrawing Groups on Transfer Integrals, Mobility, Electronic and Photo-Physical Properties of Naphtho[2,1-b:6,5-b′]Difuran Derivatives: A Theoretical Study

2014 ◽  
Vol 6 (8) ◽  
pp. 1727-1739 ◽  
Author(s):  
Aijaz Rasool Chaudhry ◽  
R. Ahmed ◽  
Ahmad Irfan ◽  
A. Shaari ◽  
AbdullahG. Al-Sehemi
Keyword(s):  
Physical Properties ◽  
Theoretical Study ◽  
Transfer Integrals

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.

Synthesis, Physical Properties, and Theoretical Study of R16Mo21O56Compounds (R = La, Ce, Pr, and Nd) Containing Bioctahedral Mo10Clusters and Single Mo Atoms

1999 ◽  
Vol 38 (20) ◽  
pp. 4455-4461 ◽  
Author(s):  
Philippe Gall ◽  
Régis Gautier ◽  
Jean-François Halet ◽  
Patrick Gougeon
Keyword(s):  
Physical Properties ◽  
Theoretical Study

Theoretical study of the physical properties ofBiS2superconductors

2015 ◽  
Vol 91 (2) ◽  
Author(s):  
Chang-Liang Dai ◽  
Yang Yang ◽  
Wan-Sheng Wang ◽  
Qiang-Hua Wang
Keyword(s):  
Physical Properties ◽  
Theoretical Study

Ion conduction and chemical and physical properties of sulfonated polyetherimide as membrane: Theoretical study

2016 ◽  
Vol 41 (48) ◽  
pp. 23345-23353
Author(s):  
E. López-Chávez ◽  
Y.A. Peña-Castañeda ◽  
Gerardo González-Garcia ◽  
Fray de Landa Castillo-Alvarado ◽  
José Antonio Irán Díaz-Góngora ◽  
...  
Keyword(s):  
Physical Properties ◽  
Theoretical Study ◽  
Ion Conduction

An experimental and theoretical study of dimethylaminostyryl BODIPY-perylenetetracarboxylic derivative dyads: synthesis, properties and DFT calculation

RSC Advances ◽  
2016 ◽  
Vol 6 (28) ◽  
pp. 23094-23101 ◽  
Author(s):  
Hongwei Kang ◽  
Yubing Si ◽  
Jing Liu ◽  
Lin Chen ◽  
Yanchun Li ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Physical Properties ◽  
Dft Calculation ◽  
Theoretical Study ◽  
Spectroscopic Examination ◽  
Synthesis Properties

Three novel dyads composed of perylene tetracarboxylic unit and BODIPY moiety were synthesized and subjected to detailed spectroscopic examination and DFT calculations. Comparisons about the physical properties with changed acceptors were made.

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