First-principle study of materials involved in incommensurate transitions

2005 ◽  
Vol 220 (5/6) ◽  
Author(s):  
Razvan Caracas ◽  
Xavier Gonze
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
First Principle ◽  
Functional Theory ◽  
The Density Functional Theory

AbstractWe discuss the applicability of the density functional theory to the study of incommensurate crystals. After a brief introduction to these aperiodic but ordered materials we present several types of

Effect of Ti incorporation on the electronic structure and optical properties of MoS2 (a first principle study)

2021 ◽  
Author(s):  
Perveen Akhtar ◽  
M. Junaid Iqbal Khan
Keyword(s):  
Density Functional Theory ◽  
Dielectric Constant ◽  
Refractive Index ◽  
Optical Properties ◽  
Density Functional ◽  
First Principle ◽  
Photovoltaic Devices ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
The Density Functional Theory

Abstract Current study contains the results of the structural, electronic, and optical properties of the Ti doped MoS2. We perform this research using the density functional theory where we employ PBE-GGA approximation in the Wien2k code. We substitute Mo atoms with Ti atoms and calculated structural, electronic, and optical properties. The results of PDOS and TDOS indicate that Ti 3d-states help in tuning the electronic properties. Optical absorption is blue shifted upon adding Ti contents to the host MoS2. An increase in refractive index and dielectric constant is observed. However, absorption and conductivity is improved for the 5.55% Ti concentration which points that Ti:MoS2 material may be used for fabrication of the optoelectronic, photonic, and photodetector and photovoltaic devices.

scholarly journals Electron-phonon interaction in In-induced √7 ×√3 structures on Si(111) from first-principles

2021 ◽  
Author(s):  
I. Yu. Sklyadneva ◽  
Rolf Heid ◽  
Pedro Miguel Echenique ◽  
Evgueni Chulkov
Keyword(s):  
Density Functional Theory ◽  
Double Layer ◽  
First Principles ◽  
Linear Response ◽  
Density Functional ◽  
Single Layer ◽  
Phonon Interaction ◽  
Functional Theory ◽  
Electron Phonon Interaction ◽  
The Density Functional Theory

Electron-phonon interaction in the Si(111)-supported rectangular √(7 ) ×√3 phases of In is investigated within the density-functional theory and linear-response. For both single-layer and double-layer √(7 ) ×√3 structures, it...

scholarly journals Study on the interaction between catechin and cholesterol by the density functional theory

2020 ◽  
Vol 18 (1) ◽  
pp. 357-368
Author(s):  
Kaiwen Zheng ◽  
Kai Guo ◽  
Jing Xu ◽  
Wei Liu ◽  
Junlang Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Charge Transfer ◽  
Density Functional ◽  
Antioxidant Properties ◽  
Micelle Formation ◽  
Aromatic Rings ◽  
Hydrogen Bond Interaction ◽  
Functional Theory ◽  
The Density Functional Theory

AbstractCatechin – a natural polyphenol substance – has excellent antioxidant properties for the treatment of diseases, especially for cholesterol lowering. Catechin can reduce cholesterol content in micelles by forming insoluble precipitation with cholesterol, thereby reducing the absorption of cholesterol in the intestine. In this study, to better understand the molecular mechanism of catechin and cholesterol, we studied the interaction between typical catechins and cholesterol by the density functional theory. Results show that the adsorption energies between the four catechins and cholesterol are obviously stronger than that of cholesterol themselves, indicating that catechin has an advantage in reducing cholesterol micelle formation. Moreover, it is found that the molecular interactions of the complexes are mainly due to charge transfer of the aromatic rings of the catechins as well as the hydrogen bond interactions. Unlike the intuitive understanding of a complex formed by hydrogen bond interaction, which is positively correlated with the number of hydrogen bonds, the most stable complexes (epicatechin–cholesterol or epigallocatechin–cholesterol) have only one but stronger hydrogen bond, due to charge transfer of the aromatic rings of catechins.

A trinuclear chromium(III) chlorocarbyne

2021 ◽  
Author(s):  
Takashi Kurogi ◽  
Keiichi Irifune ◽  
Takahiro Enoki ◽  
Kazuhiko Takai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Terminal Alkynes ◽  
Functional Theory ◽  
The Density Functional Theory

Reduction of CCl4 by CrCl2 in THF afforded a trinuclear chromium(III) carbyne [CrCl(thf)2)]3(μ3-CCl)(μ-Cl)3. The chlorocarbyne complex reacted with aldehydes to afford chloroallylic alcohols and terminal alkynes. The density functional theory...

Boron nitride zigzag nanoribbons: optimal thermoelectric systems

2015 ◽  
Vol 17 (34) ◽  
pp. 22448-22454 ◽  
Author(s):  
K. Zberecki ◽  
R. Swirkowicz ◽  
J. Barnaś
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Density Functional ◽  
Thermoelectric Effects ◽  
Functional Theory ◽  
Thermoelectric Systems ◽  
The Density Functional Theory ◽  
Boron Nitride Nanoribbons

Conventional and spin related thermoelectric effects in zigzag boron nitride nanoribbons are studied theoretically within the Density Functional Theory (DFT) approach.

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